Compound Detail

CHEMBL380823

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COc1cc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL380823
Phase	Preclinical
Structure Type	MOL
InChI Key	GREQFJRAEOLMCU-VTZVKHQXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.6

MW (Da)

4.76

ALogP

HBA

HBD

97.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.31	6.31	490.0	1
LNCaP CHEMBL612518	IC50	6.31	6.31	490.0	1
Col2 CHEMBL614462	IC50	6.24	6.24	570.0	1
KB CHEMBL398	IC50	6.16	6.16	700.0	1
Lu1 CHEMBL613290	IC50	5.91	5.91	1220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	490.0	nM	6.31	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
MCF7	IC50	=	490.0	nM	6.31	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Col2	IC50	=	570.0	nM	6.24	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
KB	IC50	=	700.0	nM	6.16	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
Lu1	IC50	=	1220.0	nM	5.91	Cytotoxicity against human lung carcinoma Lu1 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