Compound Detail

CHEMBL3322661

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Cc1ccc(NC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322661
Phase	Preclinical
Structure Type	MOL
InChI Key	QVLYTSDSVHIGIS-UPYRAVASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

616.9

MW (Da)

10.93

ALogP

HBA

HBD

44.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	4.65	4.37	22600.0	2
J774.A1 CHEMBL614040	IC50	4.58	4.58	26100.0	1
ADMET CHEMBL612558	IC50	4.08	4.08	83510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	22600.0	nM	4.65	Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu...	25113933
J774.A1	IC50	=	26100.0	nM	4.58	Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba...	25113933
RAW264.7	IC50	=	80350.0	nM	4.09	Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati...	25113933
ADMET	IC50	=	83510.0	nM	4.08	Cytotoxicity against mouse J774A1 cells assessed as cell viability by MTT assay ...	25113933

PubMed	DOI	Target Context	# Activities
25113933	10.1016/j.bmcl.2014.07.056	RAW264.7	2
25113933	10.1016/j.bmcl.2014.07.056	J774.A1	1
25113933	10.1016/j.bmcl.2014.07.056	ADMET	1

Data from ChEMBL 36 via Core Engine