Compound Detail

CHEMBL382802

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)c1ccccc1C)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL382802
Phase	Preclinical
Structure Type	MOL
InChI Key	ONWHQBLAZPYDEQ-AFCRLYCHSA-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 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LNCaP CHEMBL612518	IC50	5.42	5.42	3800.0	1
MCF7 CHEMBL387	IC50	5.35	5.35	4460.0	1
Lu1 CHEMBL613290	IC50	5.24	5.24	5760.0	1
KB CHEMBL398	IC50	5.11	5.11	7740.0	1
Col2 CHEMBL614462	IC50	5.11	5.11	7860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LNCaP	IC50	=	3800.0	nM	5.42	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
MCF7	IC50	=	4460.0	nM	5.35	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Lu1	IC50	=	5760.0	nM	5.24	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055
KB	IC50	=	7740.0	nM	5.11	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
Col2	IC50	=	7860.0	nM	5.11	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