Compound Detail

CHEMBL203140

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COC(=O)C[C@@]12C[C@@H](C=CC1=O)O[C@@H]2/C=C(\C)CCC=C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL203140
Phase	Preclinical
Structure Type	MOL
InChI Key	MOGLHHCTNHEXAL-OROLVADBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

3.53

ALogP

HBA

HBD

52.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.76	5.76	1730.0	1
Lu1 CHEMBL613290	IC50	5.74	5.74	1820.0	1
Col2 CHEMBL614462	IC50	5.7	5.7	2010.0	1
MCF7 CHEMBL387	IC50	5.65	5.65	2260.0	1
KB CHEMBL398	IC50	5.58	5.58	2610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	1730.0	nM	5.76	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
Lu1	IC50	=	1820.0	nM	5.74	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055
Col2	IC50	=	2010.0	nM	5.7	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
MCF7	IC50	=	2260.0	nM	5.65	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
KB	IC50	=	2610.0	nM	5.58	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055

PubMed	DOI	Target Context	# Activities
16420055	10.1021/jm0509492	KB	1
16420055	10.1021/jm0509492	Lu1	1
16420055	10.1021/jm0509492	Col2	1
16420055	10.1021/jm0509492	LNCaP	1
16420055	10.1021/jm0509492	MCF7	1

Data from ChEMBL 36 via Core Engine