Compound Detail

CHEMBL201134

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cccc(C)c1)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201134
Phase	Preclinical
Structure Type	MOL
InChI Key	DFOQFJJUYOTHKP-PQACFKHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

5.04

ALogP

HBA

HBD

69.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.69	5.69	2060.0	1
LNCaP CHEMBL612518	IC50	5.57	5.57	2680.0	1
KB CHEMBL398	IC50	5.47	5.47	3350.0	1
Lu1 CHEMBL613290	IC50	5.27	5.27	5370.0	1
Col2 CHEMBL614462	IC50	5.19	5.19	6400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2060.0	nM	5.69	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
LNCaP	IC50	=	2680.0	nM	5.57	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
KB	IC50	=	3350.0	nM	5.47	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
Lu1	IC50	=	5370.0	nM	5.27	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055
Col2	IC50	=	6400.0	nM	5.19	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