Compound Detail

CHEMBL5542965

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CC(C)c1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5542965
Phase	Preclinical
Structure Type	MOL
InChI Key	XVOWRRBKCQJNRU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.6

MW (Da)

3.74

ALogP

HBA

HBD

89.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 2 meas. best 6.82

Ki 2 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	6.82	6.82	150.0	1
N-arachidonyl glycine receptor CHEMBL6066225	EC50	6.82	6.82	150.0	1
N-arachidonyl glycine receptor CHEMBL2384898	EC50	6.45	6.45	352.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	5.2	5.2	6280.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-arachidonyl glycine receptor	EC50	=	150.0	nM	6.82	Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by...	38885438
Cannabinoid receptor 2	Ki	=	150.0	nM	6.82	Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells asse...	38885438
N-arachidonyl glycine receptor	EC50	=	352.0	nM	6.45	Agonist activity at human GPR18 expressed in CHO cells assessed as activation by...	38885438
Cannabinoid receptor 1	Ki	=	6280.0	nM	5.2	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	1
38885438	10.1021/acs.jmedchem.3c02423	Cannabinoid receptor 2	1

Data from ChEMBL 36 via Core Engine