Compound Detail

CHEMBL4757633

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Cc1ccc(S(=O)(=O)Nc2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4757633
Phase	Preclinical
Structure Type	MOL
InChI Key	VUFVNHBHOYPKGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

2.98

ALogP

HBA

HBD

120.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphoglycerate mutase 1 CHEMBL3334418	IC50	6.44	6.44	360.0	1
NCI-H1299 CHEMBL612255	IC50	5.11	5.11	7700.0	1
PC-9 CHEMBL614102	IC50	4.8	4.8	15700.0	1
A549 CHEMBL392	IC50	4.59	4.59	25400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphoglycerate mutase 1	IC50	=	360.0	nM	6.44	Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme base...	30798052
NCI-H1299	IC50	=	7700.0	nM	5.11	Antiproliferative activity against human H1299 cells assessed as reduction in ce...	30798052
PC-9	IC50	=	15700.0	nM	4.8	Antiproliferative activity against human PC-9 cells assessed as reduction in cel...	30798052
A549	IC50	=	25400.0	nM	4.59	Antiproliferative activity against human A549 cells assessed as reduction in cel...	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