Compound Detail

CHEMBL3322660

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(C)c(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)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322660
Phase	Preclinical
Structure Type	MOL
InChI Key	RMNXPCIGVLXYAB-SXJLCIBESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

631.0

MW (Da)

11.24

ALogP

HBA

HBD

44.9

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	4.63	4.355	23200.0	2
J774.A1 CHEMBL614040	IC50	4.53	4.53	29400.0	1
ADMET CHEMBL612558	IC50	4.07	4.07	84710.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	23200.0	nM	4.63	Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu...	25113933
J774.A1	IC50	=	29400.0	nM	4.53	Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba...	25113933
RAW264.7	IC50	=	83170.0	nM	4.08	Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati...	25113933
ADMET	IC50	=	84710.0	nM	4.07	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