Compound Detail

CHEMBL199953

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)C1CCCCC1)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL199953
Phase	Preclinical
Structure Type	MOL
InChI Key	ITGJWKXNNIBRAN-SIBILXBISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

5.00

ALogP

HBA

HBD

69.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.95	5.95	1120.0	1
Col2 CHEMBL614462	IC50	5.93	5.93	1170.0	1
LNCaP CHEMBL612518	IC50	5.92	5.92	1190.0	1
KB CHEMBL398	IC50	5.83	5.83	1490.0	1
Lu1 CHEMBL613290	IC50	5.76	5.76	1730.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1120.0	nM	5.95	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Col2	IC50	=	1170.0	nM	5.93	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
LNCaP	IC50	=	1190.0	nM	5.92	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
KB	IC50	=	1490.0	nM	5.83	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
Lu1	IC50	=	1730.0	nM	5.76	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