Compound Detail

CHEMBL4782492

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C=CCc1ccc(OCCCc2c3[n+](cc4c(OC)c(OC)ccc24)CCc2cc4c(cc2-3)OCO4)c(-c2ccc(O)c(CC=C)c2)c1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782492
Phase	Preclinical
Structure Type	MOL
InChI Key	GVLOUFLDPUHISG-UHFFFAOYSA-N
Parent Compound	CHEMBL4803398
Active Moiety	CHEMBL4803398

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

642.8

MW (Da)

7.94

ALogP

HBA

HBD

70.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.65	5.65	2260.0	1
A2780 CHEMBL614004	IC50	5.52	5.52	3030.0	1
HepG2 CHEMBL395	IC50	5.43	5.43	3710.0	1
L02 CHEMBL4296457	IC50	5.28	5.28	5210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	2260.0	nM	5.65	Antiproliferative activity against human PC-3 cells assessed as reduction in cel...	32996316
A2780	IC50	=	3030.0	nM	5.52	Antiproliferative activity against human A2780 cells assessed as reduction in ce...	32996316
HepG2	IC50	=	3710.0	nM	5.43	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32996316
L02	IC50	=	5210.0	nM	5.28	Antiproliferative activity against human L02 cells assessed as reduction in cell...	32996316

PubMed	DOI	Target Context	# Activities
32996316	10.1021/acs.jmedchem.0c00881	HepG2	2
32996316	10.1021/acs.jmedchem.0c00881	A549	1
32996316	10.1021/acs.jmedchem.0c00881	A2780	1
32996316	10.1021/acs.jmedchem.0c00881	HT-29	1
32996316	10.1021/acs.jmedchem.0c00881	PANC-1	1
32996316	10.1021/acs.jmedchem.0c00881	PC-3	1
32996316	10.1021/acs.jmedchem.0c00881	L02	1

Data from ChEMBL 36 via Core Engine