Compound Detail

CHEMBL202976

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CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1cc(F)ccc1F)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL202976
Phase	Preclinical
Structure Type	MOL
InChI Key	SJESGSWIJGWMMS-BEZTWCDFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

5.01

ALogP

HBA

HBD

69.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.55	5.55	2790.0	1
Lu1 CHEMBL613290	IC50	5.47	5.47	3410.0	1
LNCaP CHEMBL612518	IC50	5.41	5.41	3880.0	1
KB CHEMBL398	IC50	5.36	5.36	4370.0	1
Col2 CHEMBL614462	IC50	5.07	5.07	8450.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2790.0	nM	5.55	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
Lu1	IC50	=	3410.0	nM	5.47	Cytotoxicity against human lung carcinoma Lu1 cell line	16420055
LNCaP	IC50	=	3880.0	nM	5.41	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
KB	IC50	=	4370.0	nM	5.36	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
Col2	IC50	=	8450.0	nM	5.07	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