Compound Detail

CHEMBL3322657

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CNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3322657
Phase	Preclinical
Structure Type	MOL
InChI Key	XLUBHXNOIIPOHW-JKSHRDJASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.8

MW (Da)

8.73

ALogP

HBA

HBD

44.9

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	5.32	4.68	4750.0	2
J774.A1 CHEMBL614040	IC50	4.8	4.8	15900.0	1
ADMET CHEMBL612558	IC50	4.04	4.04	91730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	4750.0	nM	5.32	Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu...	25113933
J774.A1	IC50	=	15900.0	nM	4.8	Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba...	25113933
RAW264.7	IC50	=	90280.0	nM	4.04	Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati...	25113933
ADMET	IC50	=	91730.0	nM	4.04	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	4
25113933	10.1016/j.bmcl.2014.07.056	J774.A1	3
25113933	10.1016/j.bmcl.2014.07.056	ADMET	1

Data from ChEMBL 36 via Core Engine