Compound Detail

CHEMBL5557729

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Cc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5557729
Phase	Preclinical
Structure Type	MOL
InChI Key	RNBSYOSVBOWLQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.5

MW (Da)

2.93

ALogP

HBA

HBD

89.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 7.62

Ki 2 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N-arachidonyl glycine receptor CHEMBL2384898	EC50	7.62	7.62	24.0	1
N-arachidonyl glycine receptor CHEMBL6066225	EC50	7.34	7.34	46.0	1
Cannabinoid receptor 2 CHEMBL253	Ki	6.08	6.08	827.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	5.46	5.46	3480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-arachidonyl glycine receptor	EC50	=	24.0	nM	7.62	Agonist activity at human GPR18 expressed in CHO cells assessed as activation by...	38885438
N-arachidonyl glycine receptor	EC50	=	46.0	nM	7.34	Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by...	38885438
Cannabinoid receptor 2	Ki	=	827.0	nM	6.08	Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells asse...	38885438
Cannabinoid receptor 1	Ki	=	3480.0	nM	5.46	Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells asse...	38885438

PubMed	DOI	Target Context	# Activities
38885438	10.1021/acs.jmedchem.3c02423	N-arachidonyl glycine receptor	4
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