Compound Detail

CHEMBL3322662

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CC1(C)CC[C@]2(C(=O)Nc3ccc(Br)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322662
Phase	Preclinical
Structure Type	MOL
InChI Key	CIBUTQGKXTYRPV-NSFSCUMYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

681.8

MW (Da)

11.38

ALogP

HBA

HBD

44.9

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	4.59	4.33	25400.0	2
J774.A1 CHEMBL614040	IC50	4.56	4.56	27400.0	1
ADMET CHEMBL612558	IC50	4.06	4.06	87020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	25400.0	nM	4.59	Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu...	25113933
J774.A1	IC50	=	27400.0	nM	4.56	Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba...	25113933
RAW264.7	IC50	=	85300.0	nM	4.07	Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati...	25113933
ADMET	IC50	=	87020.0	nM	4.06	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