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Compound Detail

CHEMBL4070196

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NC(=O)c1cccc(-c2cccc(OC(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070196
Phase Preclinical
Structure Type MOL
InChI Key CDXLFYUUESQKHV-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
5.06
ALogP
5
HBA
2
HBD
87.9
PSA (Ų)
0.40
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28Cl2N4O3
MW 527.45
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.35

Activity Summary

EC50 4 meas. best 9.04
IC50 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 10.0 10.0 0.1 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 9.22 9.055 0.6 2
D(3) dopamine receptor
CHEMBL234
 EC50 9.04 8.63 0.9 3
D(2) dopamine receptor
CHEMBL217
 EC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 0.1 nM 10.0 Inhibition of FAAH in Sprague-Dawley rat brain homogenate using arachidonoyl-eth... 31945644
Fatty-acid amide hydrolase 1 IC50 = 0.6 nM 9.22 Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate usin... 28182408
D(3) dopamine receptor EC50 = 0.912 nM 9.04 Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells ass... 28182408
D(3) dopamine receptor EC50 = 1.0 nM 9.0 Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 c... 28182408
Fatty-acid amide hydrolase 1 IC50 = 1.3 nM 8.89 Inhibition of human FAAH expressed in HEK293 cells using AMC arachidonyl amide a... 31945644
D(2) dopamine receptor EC50 = 13.0 nM 7.89 Agonist activity at human dopamine D2 receptor-short expressed in CHO-K1 cells a... 28182408
D(3) dopamine receptor EC50 = 14.0 nM 7.85 Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells ass... 28182408

Literature References

PubMed DOI Target Context # Activities
28182408 10.1021/acs.jmedchem.6b01578 D(3) dopamine receptor 4
28182408 10.1021/acs.jmedchem.6b01578 D(2) dopamine receptor 2
31945644 10.1016/j.ejmech.2019.111953 Fatty-acid amide hydrolase 1 2
28182408 10.1021/acs.jmedchem.6b01578 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine