Compounds.

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

Resorcinol compound ...

Vérifier sur drugmap

2

1-Fluoro-6-(4-hydrox...

Vérifier sur drugmap

3

Catechol

Catechol

Catechol

4

1-CHLORO-6-(4-HYDROX...

Vérifier sur drugmap

49.2%

5

2-Chlorophenol

Vérifier sur pubchem

2-Chlorophenol

Vérifier sur drugmap

49.2%

6

6-(4-Hydroxy-phenyl)...

Vérifier sur drugmap

49.2%

7

4-(6-hydroxynaphthal...

Vérifier sur drugmap

49.2%

8

Bromobenzene

Vérifier sur pubchem

49.2%

9

WAY200070

Vérifier sur drugmap

WAY-200070

Vérifier sur wiki

49.1%

10

6-(3-Hydroxy-phenyl)...

Vérifier sur drugmap

49.1%

11

1-Naphthol

Vérifier sur pubchem

49.1%

12

6-(2-Hydroxy-phenyl)...

Vérifier sur drugmap

49.1%

13

2-Bromotoluene

Vérifier sur pubchem

49.1%

14

4-CHLORO-3',3''-DIBR...

Vérifier sur drugmap

49.1%

15

4-Bromo-3-hydroxy-1H...

Vérifier sur drugmap

49.1%

16

NSC-115890

Vérifier sur drugmap

49.1%

17

GTx-878

Vérifier sur drugmap

49.1%

18

7-Bromo-2-(4-hydroxy...

Vérifier sur drugmap

49.1%

19

Naphthalene-1,4-diol

Vérifier sur drugmap

49.1%

20

4-Bromo-2-(4-hydroxy...

Vérifier sur drugmap

49.1%

21

3-Bromo-5-phenylsali...

Vérifier sur drugmap

49.1%

22

2,4-Dibromophenol

Vérifier sur pubchem

49.1%

23

5-Bromo-2-(4-hydroxy...

Vérifier sur drugmap

49.1%

24

2,6-Dibromophenol

Vérifier sur pubchem

49.1%

25

3,4-Dibromo-2-(5-bro...

Vérifier sur drugmap

49.1%

26

1-Bromo-6-(4-hydroxy...

Vérifier sur drugmap

49.0%

27

1-Bromo-6-(3-hydroxy...

Vérifier sur drugmap

49.0%

28

4-Bromophenol

Vérifier sur pubchem

48.8%

29

3-Bromophenol

Vérifier sur pubchem

48.8%

30

2-Bromophenol

Vérifier sur pubchem

2-bromophenol

Vérifier sur drugmap

46.0%
Similitudes calculées sur la base des affinités des molécules avec le site de fixation des protéines sélectionnées.
- 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
  
  mexamine
  
  5-MeO-T
  
  5-METHOXYTRYPTAMINE
  
  5-Methoxytryptamine
  
  2
  
  N-Methyl-Cyclazodone
  
  N-Methylcyclazodone
  
  3
  
  Bromo-DragonFLY
  
  bromo-dragonfly
  
  DOB-dragonFLY
  
  Bromo-DragonFLY
  
  Bromo-DragonFLY
  
  4
  
  6-eapb
  
  6-EAPB
  
  39.1%
  
  5
  
  4-cmc
  
  4-CMC
  
  4-CMC
  
  4-Chloromethcathinon...
  
  39.0%
  
  6
  
  4-fpp
  
  pFPP
  
  Para-Fluorophenylpip...
  
  39.0%
  
  7
  
  Fentanyl
  
  fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  Fentanyl
  
  39.0%
  
  8
  
  methylmorphenate
  
  Methylmorphenate
  
  39.0%
  
  9
  
  nefiracetam
  
  Nefiracetam
  
  Nefiracetam
  
  39.0%
  
  10
  
  brotizolam
  
  Brotizolam
  
  Brotizolam
  
  39.0%
  
  11
  
  Iso-LSD
  
  LSD
  
  lsd
  
  LSD
  
  l-LSD
  
  d-iso-LSD
  
  l-iso-LSD
  
  Lysergide
  
  LSD
  
  LYSERGIC ACID DIETHY...
  
  LSD
  
  38.9%
  
  12
  
  3-FA
  
  3-fa
  
  3-FA
  
  3-FA
  
  3-Fluoroamphetamine
  
  38.8%
  
  13
  
  25B-NBOH
  
  25b-nboh
  
  25B-NBOH
  
  25B-NBOH
  
  25B-NBOH
  
  38.8%
  
  14
  
  ALD-52
  
  ald-52
  
  1-Acetyl-LSD
  
  ALD-52
  
  ALD-52
  
  38.7%
  
  15
  
  Benzydamine
  
  benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  Benzydamine
  
  38.7%
  
  16
  
  ethketamine
  
  Ethketamine
  
  N-Ethylnorketamine
  
  38.7%
  
  17
  
  rolicyclidine
  
  PCPy
  
  Rolicyclidine
  
  Rolicyclidine
  
  Rolicyclidine
  
  38.6%
  
  18
  
  PARGY-LAD
  
  PARGY-LAD
  
  PARGY-LAD
  
  38.6%
  
  19
  
  Alpha-GPC
  
  Choline alfoscerate
  
  Glycerophosphorylcho...
  
  38.5%
  
  20
  
  Cinolazepam
  
  cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  Cinolazepam
  
  38.4%
  
  21
  
  allobarbital
  
  Allobarbital
  
  Allobarbital
  
  38.4%
  
  22
  
  Methiopropamine
  
  Methiopropamine
  
  Méthiopropamine
  
  Methiopropamine
  
  38.4%
  
  23
  
  Diphenidine
  
  diphenidine
  
  Diphenidine
  
  Diphénidine
  
  Diphenidine
  
  38.3%
  
  24
  
  Naloxone
  
  3,14-Dihydroxy-17-(p...
  
  Naloxone
  
  Naloxone
  
  Naloxone
  
  38.3%
  
  25
  
  4-ho-mcpt
  
  38.2%
  
  26
  
  5-MeO-DiPT
  
  5-meo-dipt
  
  5-MeO-DIPT
  
  5-MeO-DiPT
  
  5-Methoxy-N,N-diisop...
  
  37.7%
  
  27
  
  LSZ
  
  lsz
  
  LA-RR-Az
  
  LA-cis-AZ
  
  LSZ
  
  LSZ
  
  Lysergic acid 2,4-di...
  
  37.5%
  
  28
  
  2-Aminoindane
  
  2-ai
  
  2-AI
  
  2-Aminoindane
  
  37.4%
  
  29
  
  3-Me-PCP
  
  3-Me-PCP
  
  3-Methyl-PCP
  
  37.0%
  
  30
  
  PCP
  
  pcp
  
  PCP
  
  Phencyclidine
  
  PCP
  
  Phencyclidine
  
  Phencyclidine
  
  35.3%
Interaction de cette molécule avec le métabolisme ?

Réactions qui métabolisent cette molécule

Oxidation of pyrimidine

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: EC 1.2.3.1

Aromatic hydroxylation of fused benzene ring

Produit:

InChI=1S/C19H13ClFN3...

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

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon para to halide group

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Produit:

InChI=1S/C19H13ClFN3...

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

Aromatic hydroxylation of fused benzene ring

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C19H13ClFN3...

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

Réactions produites par le métabolisme à partir de cette molécule

Oxidation of pyrimidine

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: EC 1.2.3.1

Aromatic hydroxylation of fused benzene ring

Produit:

InChI=1S/C19H13ClFN3...

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

Aliphatic hydroxylation of methyl carbon adjacent to aromatic ring

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of benzene on carbon ortho to electron donating group

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon para to halide group

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: CYP1A2, CYP2E1, CYP3A4

Hydroxylation of benzene on carbon para to electron donating group

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: CYP1A2, CYP2C8, CYP2C9, CYP2D6, CYP3A4

Hydroxylation of heteroalicyclic secondary carbon

Produit:

InChI=1S/C19H13ClFN3...

Enzymes: CYP1A2, CYP2A6, CYP2C9, CYP2D6, CYP3A4

Aromatic hydroxylation of fused benzene ring

Produit:

InChI=1S/C19H13ClFN3...

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

Aromatic hydroxylation of fused benzene ring

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C19H13ClFN3...

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

Hydroxylation of aromatic carbon ortho to halide group

Produit:

InChI=1S/C19H13ClFN3...

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

Ro-22-1366

Similitudes

Resorcinol compound ...

1-Fluoro-6-(4-hydrox...

Catechol

Catechol

Catechol

1-CHLORO-6-(4-HYDROX...

2-Chlorophenol

2-Chlorophenol

6-(4-Hydroxy-phenyl)...

4-(6-hydroxynaphthal...

Bromobenzene

WAY200070

WAY-200070

6-(3-Hydroxy-phenyl)...

1-Naphthol

6-(2-Hydroxy-phenyl)...

2-Bromotoluene

4-CHLORO-3',3''-DIBR...

4-Bromo-3-hydroxy-1H...

NSC-115890

GTx-878

7-Bromo-2-(4-hydroxy...

Naphthalene-1,4-diol

4-Bromo-2-(4-hydroxy...

3-Bromo-5-phenylsali...

2,4-Dibromophenol

5-Bromo-2-(4-hydroxy...

2,6-Dibromophenol

3,4-Dibromo-2-(5-bro...

1-Bromo-6-(4-hydroxy...

1-Bromo-6-(3-hydroxy...

4-Bromophenol

3-Bromophenol

2-Bromophenol

2-bromophenol

mexamine

5-MeO-T

5-METHOXYTRYPTAMINE

5-Methoxytryptamine

N-Methyl-Cyclazodone

N-Methylcyclazodone

Bromo-DragonFLY

bromo-dragonfly

DOB-dragonFLY

Bromo-DragonFLY

Bromo-DragonFLY

6-eapb

6-EAPB

4-cmc

4-CMC

4-CMC

4-Chloromethcathinon...

4-fpp

pFPP

Para-Fluorophenylpip...

Fentanyl

fentanyl

Fentanyl

Fentanyl

Fentanyl

Fentanyl

Fentanyl

methylmorphenate

Methylmorphenate

nefiracetam

Nefiracetam

Nefiracetam

brotizolam

Brotizolam

Brotizolam

Iso-LSD

LSD

lsd

LSD

l-LSD

d-iso-LSD

l-iso-LSD

Lysergide