Compound Detail

CHEMBL370376

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COc1cccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370376
Phase	Preclinical
Structure Type	MOL
InChI Key	WGRNSVGQKAXSAX-VBAAAUHDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.5

MW (Da)

4.74

ALogP

HBA

HBD

78.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lu1 CHEMBL613290	IC50	5.62	5.62	2390.0	1
MCF7 CHEMBL387	IC50	5.46	5.46	3470.0	1
KB CHEMBL398	IC50	5.37	5.37	4320.0	1
LNCaP CHEMBL612518	IC50	5.37	5.37	4320.0	1
Col2 CHEMBL614462	IC50	5.09	5.09	8060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lu1	IC50	=	2390.0	nM	5.62	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055
MCF7	IC50	=	3470.0	nM	5.46	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
KB	IC50	=	4320.0	nM	5.37	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
LNCaP	IC50	=	4320.0	nM	5.37	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
Col2	IC50	=	8060.0	nM	5.09	Cytotoxicity against human colon carcinoma Col2 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