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Compound Detail

CHEMBL240719

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Cc1ccccc1CC(=O)Nc1cc(C)c(S(=O)(=O)NCC(=O)O)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240719
Phase Preclinical
Structure Type MOL
InChI Key CJKKMQCZOLCXAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
2.16
ALogP
4
HBA
3
HBD
112.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O5S
MW 390.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.59

Activity Summary

IC50 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 6.97 6.97 108.0 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 = 108.0 nM 6.97 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