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Compound Detail

CHEMBL5556102

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Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5556102
Phase Preclinical
Structure Type MOL
InChI Key FHFDQEPXKZVEOI-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.9
MW (Da)
3.27
ALogP
7
HBA
2
HBD
89.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClN6O2
MW 462.94
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

EC50 3 meas. best 7.72
Ki 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-arachidonyl glycine receptor
CHEMBL2384898
 EC50 7.72 7.57 19.0 2
N-arachidonyl glycine receptor
CHEMBL6066225
 EC50 7.27 7.27 54.0 1
Cannabinoid receptor 2
CHEMBL253
 Ki 6.32 6.32 481.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 5.93 5.93 1180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-arachidonyl glycine receptor EC50 = 19.0 nM 7.72 Agonist activity at human GPR18 expressed in CHO cells assessed as activation by... 38885438
N-arachidonyl glycine receptor EC50 = 38.0 nM 7.42 Agonist activity at human GPR18-eYFP and Renilla luc expressed in CHO cells asse... 38885438
N-arachidonyl glycine receptor EC50 = 54.0 nM 7.27 Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by... 38885438
Cannabinoid receptor 2 Ki = 481.0 nM 6.32 Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells asse... 38885438
Cannabinoid receptor 1 Ki = 1180.0 nM 5.93 Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells asse... 38885438

Literature References

PubMed DOI Target Context # Activities
38885438 10.1021/acs.jmedchem.3c02423 N-arachidonyl glycine receptor 8
38885438 10.1021/acs.jmedchem.3c02423 G-protein coupled receptor 55 4
38885438 10.1021/acs.jmedchem.3c02423 G-protein coupled receptor 183 2
38885438 10.1021/acs.jmedchem.3c02423 Cannabinoid receptor 1 2
38885438 10.1021/acs.jmedchem.3c02423 Cannabinoid receptor 2 2

Data from ChEMBL 36 via Core Engine