Compound Detail

CHEMBL4753899

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COc1cccc2cc(N(C)c3nc(Cl)nc4ccccc34)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4753899
Phase	Preclinical
Structure Type	MOL
InChI Key	PKGPYAMWDPQVJW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.8

MW (Da)

5.21

ALogP

HBA

HBD

38.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.85

EC50 1 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-435 CHEMBL614697	IC50	8.85	8.85	1.4	1
HeLa CHEMBL399	IC50	8.8	8.675	1.6	2
Unchecked CHEMBL612545	EC50	8.72	8.72	1.9	1
SK-OV-3 CHEMBL614925	IC50	8.59	8.57	2.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-435	IC50	=	1.4	nM	8.85	Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ...	33647840
HeLa	IC50	=	1.6	nM	8.8	Cytotoxicity against human HeLa cells over expressing WT-beta3 assessed as reduc...	33647840
Unchecked	EC50	=	1.9	nM	8.72	Induction of microtubule depolymerization in rat A10 cells incubated for over ni...	33647840
SK-OV-3	IC50	=	2.6	nM	8.59	Cytotoxicity against human SK-OV-3 cells over expressing MDR1-6/6 assessed as re...	33647840
HeLa	IC50	=	2.8	nM	8.55	Cytotoxicity against human HeLa cells assessed as reduction in cell viability by...	33647840
SK-OV-3	IC50	=	2.8	nM	8.55	Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability...	33647840

PubMed	DOI	Target Context	# Activities
33647840	10.1016/j.bmc.2021.116061	Unchecked	4
33647840	10.1016/j.bmc.2021.116061	HeLa	2
33647840	10.1016/j.bmc.2021.116061	SK-OV-3	2
33647840	10.1016/j.bmc.2021.116061	MDA-MB-435	1

Data from ChEMBL 36 via Core Engine