Compound Detail

CHEMBL4742013

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O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCCCC3)cc1)c(O)c2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4742013
Phase	Preclinical
Structure Type	MOL
InChI Key	QCHPIYSSJOJOKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

478.5

MW (Da)

3.66

ALogP

HBA

HBD

124.0

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphoglycerate mutase 1 CHEMBL3334418	IC50	6.48	6.48	330.0	1
PC-9 CHEMBL614102	IC50	5.52	5.52	3000.0	1
A549 CHEMBL392	IC50	5.2	5.2	6300.0	1
NCI-H1299 CHEMBL612255	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphoglycerate mutase 1	IC50	=	330.0	nM	6.48	Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme base...	30798052
PC-9	IC50	=	3000.0	nM	5.52	Antiproliferative activity against human PC-9 cells assessed as reduction in cel...	30798052
A549	IC50	=	6300.0	nM	5.2	Antiproliferative activity against human A549 cells assessed as reduction in cel...	30798052
NCI-H1299	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human H1299 cells assessed as reduction in ce...	30798052

PubMed	DOI	Target Context	# Activities
30798052	10.1016/j.ejmech.2019.01.085	Phosphoglycerate mutase 1	1
30798052	10.1016/j.ejmech.2019.01.085	NCI-H1299	1
30798052	10.1016/j.ejmech.2019.01.085	A549	1
30798052	10.1016/j.ejmech.2019.01.085	PC-9	1

Data from ChEMBL 36 via Core Engine