Compound Detail

CHEMBL4568740

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Cn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(F)ccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4568740
Phase	Preclinical
Structure Type	MOL
InChI Key	AKVMWRBPAPRPSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

4.20

ALogP

HBA

HBD

90.0

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	6.05	6.05	900.0	1
HCT-116 CHEMBL394	IC50	5.57	5.57	2710.0	1
A-375 CHEMBL613859	IC50	5.48	5.48	3280.0	1
HeLa CHEMBL399	IC50	5.32	5.32	4810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	900.0	nM	6.05	Antiproliferative activity against human SMMC7721 cells assessed as reduction in...	31003060
HCT-116	IC50	=	2710.0	nM	5.57	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31003060
A-375	IC50	=	3280.0	nM	5.48	Antiproliferative activity against human A375 cells assessed as reduction in cel...	31003060
HeLa	IC50	=	4810.0	nM	5.32	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31003060

PubMed	DOI	Target Context	# Activities
31003060	10.1016/j.ejmech.2019.04.017	A-375	3
31003060	10.1016/j.ejmech.2019.04.017	HeLa	3
31003060	10.1016/j.ejmech.2019.04.017	A549	3
31003060	10.1016/j.ejmech.2019.04.017	HCT-116	3
31003060	10.1016/j.ejmech.2019.04.017	SMMC-7721	3

Data from ChEMBL 36 via Core Engine