Compound Detail

CHEMBL1277386

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O=S(=O)(c1ccccc1)N(Cc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1277386
Phase	Preclinical
Structure Type	MOL
InChI Key	CSFHAEWVRGIARV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.3

MW (Da)

4.97

ALogP

HBA

HBD

57.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member B1 CHEMBL2622	IC50	5.24	5.24	5700.0	1
Aldo-keto reductase family 1 member A1 CHEMBL3871	IC50	4.92	4.92	11900.0	1
Radical scavenging activity CHEMBL613712	IC50	4.21	4.21	60900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.18	4.18	66000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member B1	IC50	=	5700.0	nM	5.24	Inhibition of Fischer-344 rat lens ALR2 by least-square analysis	20936791
Aldo-keto reductase family 1 member A1	IC50	=	11900.0	nM	4.92	Inhibition of Fischer-344 rat kidney AK1A1	20936791
Radical scavenging activity	IC50	=	60900.0	nM	4.21	Antioxidant activity assessed as DPPH radical scavenging activity after 270 mins...	20936791
NON-PROTEIN TARGET	IC50	=	66000.0	nM	4.18	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