Compound Detail

CHEMBL201345

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CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)c1c(F)cccc1F)C=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201345
Phase	Preclinical
Structure Type	MOL
InChI Key	PHRUWAGOMLNCQP-UVYDXPIOSA-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 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.76	5.76	1720.0	1
KB CHEMBL398	IC50	5.74	5.74	1810.0	1
LNCaP CHEMBL612518	IC50	5.73	5.73	1870.0	1
Col2 CHEMBL614462	IC50	5.68	5.68	2100.0	1
Lu1 CHEMBL613290	IC50	5.5	5.5	3160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	1720.0	nM	5.76	Cytotoxicity against human breast carcinoma MCF7 cell line	16420055
KB	IC50	=	1810.0	nM	5.74	Cytotoxicity against human oral epidermoid carcinoma KB cell line	16420055
LNCaP	IC50	=	1870.0	nM	5.73	Cytotoxicity against human prostate carcinoma LNCaP cell line	16420055
Col2	IC50	=	2100.0	nM	5.68	Cytotoxicity against human colon carcinoma Col2 cell line	16420055
Lu1	IC50	=	3160.0	nM	5.5	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