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Compound Detail

CHEMBL141013

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O=C(O)Cc1nn(C/C(S)=N/c2cc(C(F)(F)F)ccc2Br)c(=O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141013
Phase Preclinical
Structure Type MOL
InChI Key NWZJXNAKOKFTDF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

500.3
MW (Da)
4.46
ALogP
5
HBA
2
HBD
84.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13BrF3N3O3S
MW 500.30
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 200.0 nM 6.7 In vitro inhibitory activity against aldose reductase isolated from human placen... 1738141

Literature References

PubMed DOI Target Context # Activities
1738141 10.1021/jm00081a006 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine