Compound Detail

CHEMBL1277203

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O=C(Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1277203
Phase	Preclinical
Structure Type	MOL
InChI Key	PZCABSFOELENFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.4

MW (Da)

3.72

ALogP

HBA

HBD

95.5

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member A1 CHEMBL3871	IC50	5.16	5.16	6900.0	1
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	5.1	5.1	7900.0	1
Radical scavenging activity CHEMBL613712	IC50	4.3	4.3	49700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.16	4.16	68600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member A1	IC50	=	6900.0	nM	5.16	Inhibition of Fischer-344 rat kidney AK1A1	20936791
Aldo-keto reductase family 1 member B1	IC50	=	7900.0	nM	5.1	Inhibition of Fischer-344 rat lens ALR2 by least-square analysis	20936791
Radical scavenging activity	IC50	=	49700.0	nM	4.3	Antioxidant activity assessed as DPPH radical scavenging activity after 270 mins...	20936791
NON-PROTEIN TARGET	IC50	=	68600.0	nM	4.16	Antioxidant activity in L-alpha-phosphatidylcholine dioleoyl liposome assessed a...	20936791

PubMed	DOI	Target Context	# Activities
20936791	10.1021/jm101008m	Aldo-keto reductase family 1 member B1	2
20936791	10.1021/jm101008m	Aldo-keto reductase family 1 member A1	2
20936791	10.1021/jm101008m	Radical scavenging activity	2
20936791	10.1021/jm101008m	Unchecked	1
20936791	10.1021/jm101008m	No relevant target	1
20936791	10.1021/jm101008m	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine