Compound Detail

CHEMBL4529663

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O=C(COc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1)N[C@H]1CCOC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4529663
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQKCJTACKBUYHB-URPWPPKMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.3

MW (Da)

3.16

ALogP

HBA

HBD

81.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.1	5.1	7890.0	1
DU-145 CHEMBL613508	IC50	5.01	5.01	9800.0	1
MGC-803 CHEMBL3706566	IC50	4.93	4.93	11870.0	1
MCF7 CHEMBL387	IC50	4.55	4.55	28340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	7890.0	nM	5.1	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30553142
DU-145	IC50	=	9800.0	nM	5.01	Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay	30553142
MGC-803	IC50	=	11870.0	nM	4.93	Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay	30553142
MCF7	IC50	=	28340.0	nM	4.55	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	30553142

PubMed	DOI	Target Context	# Activities
30553142	10.1016/j.ejmech.2018.12.014	MGC-803	1
30553142	10.1016/j.ejmech.2018.12.014	MCF7	1
30553142	10.1016/j.ejmech.2018.12.014	DU-145	1
30553142	10.1016/j.ejmech.2018.12.014	PC-3	1

Data from ChEMBL 36 via Core Engine