Similitudes

Voici une série de comparaisons visant à comprendre les propriétés de ce composé. Ce site est encore très expérimental et fait l'objet d'un développement actif. Veuillez vous référer à notre série d'articles d'articles pour bien comprendre notre approche et ses limites. Ces informations sont données à titre indicatif et ne doivent pas être interprétées comme des conseils médicaux.

• Composés les plus similaires sur le plan structurel. Le pourcentage est une mesure de la similitude structurelle de ces molécules, qui est souvent fortement corrélée à leurs effets.
  1

  

  3-hydroxy-4-methyl-6...

  Vérifier sur drugmap

  

  2

  

  US8481586, 40

  Vérifier sur drugmap

  

  3

  

  3-Hydroxy-8-methyl-1...

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  4

  

  NSC-745796

  Vérifier sur drugmap

  49.1%

  ---

  5

  

  Hyrtiosulawesine

  Vérifier sur drugmap

  49.1%

  ---

  6

  

  2-phenyl-2H-pyrazolo...

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  49.1%

  ---

  7

  

  3-Hydroxy-6-methyl-1...

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  49.1%

  ---

  8

  

  8-Chloro-3-hydroxy-1...

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  49.1%

  ---

  9

  

  Ellipticine

  Vérifier sur drugmap

  49.1%

  ---

  10

  

  2-(4-Hydroxy-phenyl)...

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  49.1%

  ---

  11

  

  8-Fluoro-3-hydroxy-1...

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  49.1%

  ---

  12

  

  2-p-tolyl-2H-pyrazol...

  Vérifier sur drugmap

  49.1%

  ---

  13

  

  11H-benzo[a]carbazol...

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  49.1%

  ---

  14

  

  2-methyl-9H-carbazol...

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  49.1%

  ---

  15

  

  STAUROSPORINONE

  Vérifier sur drugmap

  49.1%

  ---

  16

  

  2-m-tolyl-2H-pyrazol...

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  49.1%

  ---

  17

  

  Acenanthrene-9,10-di...

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  49.1%

  ---

  18

  

  NSC-86715

  Vérifier sur drugmap

  49.1%

  ---

  19

  

  7H-Dibenzo[c,g]carba...

  Vérifier sur pubchem

  49.1%

  ---

  20

  

  STO609

  Vérifier sur drugmap

  49.1%

  ---

  21

  

  LOR-220

  Vérifier sur drugmap

  49.1%

  ---

  22

  

  Pyridodiindole

  Vérifier sur isomerdesign

  

  7,12-Dihydro-5,7,12-...

  Vérifier sur drugmap

  49.1%

  ---

  23

  

  NSC-275420

  Vérifier sur drugmap

  49.0%

  ---

  24

  

  7,12-Dihydro-7,12-di...

  Vérifier sur drugmap

  49.0%

  ---

  25

  

  NSC-745888

  Vérifier sur drugmap

  49.0%

  ---

  26

  

  3-Hydroxy-1H-benzo[b...

  Vérifier sur drugmap

  49.0%

  ---

  27

  

  Quinacridone

  Vérifier sur pubchem

  48.8%

  ---

  28

  

  Vat blue 6

  Vérifier sur pubchem

  48.7%

  ---

  29

  

  NSC-354279

  Vérifier sur drugmap

  48.7%

  ---

  30

  

  Indanthrene

  Vérifier sur pubchem

  0.0%

  ---

• Similitudes calculées sur la base des affinités des molécules avec le site de fixation des protéines sélectionnées.
  Affinités similairesMolécules similaires avec une faible affinité dopaminergiqueLess addictive similar molecules bisProfil d'affinités
  • List of compounds which have the most similar docking sites affinities and have also high dopamine receptor interactions, but now using addictive data predicted by a Machine Learning model. In practive this one is slightly more reliable than the other approach. This is thus a proxy to how much this molecule stimulates the dopamine receptors.
    1

    

    PARGY-LAD

    

    PARGY-LAD

    

    PARGY-LAD

    

    2

    

    4-fpp

    

    pFPP

    

    Para-Fluorophenylpip...

    

    3

    

    3-FA

    

    3-fa

    

    3-FA

    

    3-FA

    

    3-Fluoroamphetamine

    

    4

    

    Sufentanil

    

    sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    

    Sufentanil

    39.3%

    ---

    5

    

    Cinolazepam

    

    cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    

    Cinolazepam

    39.2%

    ---

    6

    

    JWH-018

    

    JWH-018

    

    1-Pentyl-3-(1-naphth...

    

    JWH-018

    39.2%

    ---

    7

    

    ALD-52

    

    ald-52

    

    1-Acetyl-LSD

    

    ALD-52

    

    ALD-52

    39.1%

    ---

    8

    

    THJ-2201

    

    THJ-2201

    

    THJ-2201

    39.1%

    ---

    9

    

    LSZ

    

    lsz

    

    LA-RR-Az

    

    LA-cis-AZ

    

    LSZ

    

    LSZ

    

    Lysergic acid 2,4-di...

    39.0%

    ---

    10

    

    JWH-073

    

    JWH-073

    

    1-Butyl-3-(1-naphtho...

    

    JWH-073

    39.0%

    ---

    11

    

    Salvinorin B methoxy...

    

    Methoxymethyl salvin...

    

    Salvinorin B methoxy...

    

    Salvinorin B methoxy...

    39.0%

    ---

    12

    

    5F-AKB48

    

    5f-akb48

    

    5F-APINACA

    

    5F-AKB48

    

    5F-APINACA

    39.0%

    ---

    13

    

    THC-O

    

    Δ9-THC acetate

    

    THC-O-acetate

    39.0%

    ---

    14

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    

    Risperidone

    39.0%

    ---

    15

    

    THJ-018

    

    THJ-018

    

    THJ-018

    39.0%

    ---

    16

    

    PCP

    

    pcp

    

    PCP

    

    Phencyclidine

    

    PCP

    

    Phencyclidine

    

    Phencyclidine

    39.0%

    ---

    17

    

    4-AcO-DMT

    

    4-aco-dmt

    

    4-AcO-DMT

    

    4-AcO-DMT

    

    O-Acetylpsilocin

    39.0%

    ---

    18

    

    4-ho-mcpt

    38.9%

    ---

    19

    

    2C-T-2

    

    2c-t-2

    

    2C-T-2

    

    2C-T-2

    

    2C-T-2

    38.8%

    ---

    20

    

    bzp

    

    BZP

    

    Benzylpiperazine

    38.8%

    ---

    21

    

    25B-NBOH

    

    25b-nboh

    

    25B-NBOH

    

    25B-NBOH

    

    25B-NBOH

    38.7%

    ---

    22

    

    Benzydamine

    

    benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    

    Benzydamine

    38.4%

    ---

    23

    

    ethketamine

    

    Ethketamine

    

    N-Ethylnorketamine

    38.4%

    ---

    24

    

    rolicyclidine

    

    PCPy

    

    Rolicyclidine

    

    Rolicyclidine

    

    Rolicyclidine

    38.3%

    ---

    25

    

    Alpha-GPC

    

    Choline alfoscerate

    

    Glycerophosphorylcho...

    38.2%

    ---

    26

    

    Diphenidine

    

    diphenidine

    

    Diphenidine

    

    Diphénidine

    

    Diphenidine

    38.1%

    ---

    27

    

    Naloxone

    

    3,14-Dihydroxy-17-(p...

    

    Naloxone

    

    Naloxone

    

    Naloxone

    38.1%

    ---

    28

    

    brotizolam

    

    Brotizolam

    

    Brotizolam

    37.7%

    ---

    29

    

    3-Me-PCP

    

    3-Me-PCP

    

    3-Methyl-PCP

    37.3%

    ---

    30

    

    2-Aminoindane

    

    2-ai

    

    2-AI

    

    2-Aminoindane

    36.6%

    ---

• Interaction de cette molécule avec le métabolisme ?
  Réactions qui métabolisent cette molécule

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  N-Oxidation of aliphatic tertiary amine

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon para to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4
  Réactions produites par le métabolisme à partir de cette molécule

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon ortho to electron donating group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  N-Oxidation of aliphatic tertiary amine

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon para to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2E1, CYP3A4

  Hydroxylation of benzene on carbon para to electron donating group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2

  Hydroxylation of heteroalicyclic secondary carbon

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Aromatic hydroxylation of fused benzene ring

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4

  Hydroxylation of aromatic carbon ortho to halide group

  Produit:

  InChI=1S/C17H14BrFN2...

  Enzymes: CYP1A2, CYP2A6, CYP2B6, CYP2C8, CYP2C9, CYP2C19, CYP2D6, CYP2E1, CYP3A4