Compound Detail

CHEMBL4440439

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CC(C)c1ccc(/C=C/C(=O)c2ccc(OCC(=O)N[C@H]3CCOC3=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4440439
Phase	Preclinical
Structure Type	MOL
InChI Key	YQCBHVFTPHDVGY-MXYHBCECSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

3.52

ALogP

HBA

HBD

81.7

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.33	5.33	4660.0	1
DU-145 CHEMBL613508	IC50	4.88	4.88	13120.0	1
MGC-803 CHEMBL3706566	IC50	4.77	4.77	16840.0	1
MCF7 CHEMBL387	IC50	4.63	4.63	23350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	4660.0	nM	5.33	Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay	30553142
DU-145	IC50	=	13120.0	nM	4.88	Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay	30553142
MGC-803	IC50	=	16840.0	nM	4.77	Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay	30553142
MCF7	IC50	=	23350.0	nM	4.63	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