Compound Detail

CHEMBL5270603

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O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCCC3)cc1)c(O)c2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5270603
Phase	Preclinical
Structure Type	MOL
InChI Key	FATFJWGBJFSTGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.5

MW (Da)

3.27

ALogP

HBA

HBD

124.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 6.57

IC50 1 meas. best 6.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphoglycerate mutase 1 CHEMBL3334418	IC50	6.98	6.98	105.0	1
MIA PaCa-2 CHEMBL614725	EC50	6.57	6.57	271.0	1
PANC-1 CHEMBL614139	EC50	6.3	6.3	501.0	1
ASPC1 CHEMBL612588	EC50	6.29	6.29	510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphoglycerate mutase 1	IC50	=	105.0	nM	6.98	Inhibition of recombinant PGAM1 (unknown origin) assessed as decrease in absorba...	36215859
MIA PaCa-2	EC50	=	271.0	nM	6.57	Antiproliferative activity against human MIA PaCa-2 cells assessed as reduction ...	36215859
PANC-1	EC50	=	501.0	nM	6.3	Antiproliferative activity against human PANC-1 cells assessed as reduction in c...	36215859
ASPC1	EC50	=	510.0	nM	6.29	Antiproliferative activity against human ASPC1 cells assessed as reduction in ce...	36215859

PubMed	DOI	Target Context	# Activities
36215859	10.1016/j.ejmech.2022.114798	Phosphoglycerate mutase 1	1
36215859	10.1016/j.ejmech.2022.114798	PANC-1	1
36215859	10.1016/j.ejmech.2022.114798	ASPC1	1
36215859	10.1016/j.ejmech.2022.114798	MIA PaCa-2	1

Data from ChEMBL 36 via Core Engine