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Compound Detail

CHEMBL240720

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O=C(O)COc1cc(Cl)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240720
Phase Preclinical
Structure Type MOL
InChI Key KAKGITVNDMUJNY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.8
MW (Da)
4.36
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClF3N2O4S
MW 444.82
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.22

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 7.46 7.46 35.0 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 = 35.0 nM 7.46 Inhibition of aldose reductase 17870536

Literature References

PubMed DOI Target Context # Activities
17870536 10.1016/j.bmc.2007.08.019 Aldo-keto reductase family 1 member B1 1

Data from ChEMBL 36 via Core Engine