Compound Detail

CHEMBL4748714

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CSc1ccc(N(C)c2nc(Cl)nc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4748714
Phase	Preclinical
Structure Type	MOL
InChI Key	SCNLBGLTPLFMDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.8

MW (Da)

4.77

ALogP

HBA

HBD

29.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.57

EC50 1 meas. best 8.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.57	8.57	2.7	1
MDA-MB-435 CHEMBL614697	IC50	8.57	8.57	2.7	1
HeLa CHEMBL399	IC50	8.49	8.395	3.2	2
SK-OV-3 CHEMBL614925	IC50	8.48	8.47	3.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	2.7	nM	8.57	Induction of microtubule depolymerization in rat A10 cells incubated for over ni...	33647840
MDA-MB-435	IC50	=	2.7	nM	8.57	Antiproliferative activity against human MDA-MB-435 cells assessed as reduction ...	33647840
HeLa	IC50	=	3.2	nM	8.49	Cytotoxicity against human HeLa cells over expressing WT-beta3 assessed as reduc...	33647840
SK-OV-3	IC50	=	3.3	nM	8.48	Cytotoxicity against human SK-OV-3 cells assessed as reduction in cell viability...	33647840
SK-OV-3	IC50	=	3.5	nM	8.46	Cytotoxicity against human SK-OV-3 cells over expressing MDR1-6/6 assessed as re...	33647840
HeLa	IC50	=	5.0	nM	8.3	Cytotoxicity against human HeLa cells assessed as reduction in cell viability by...	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