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Compound Detail

CHEMBL2323524

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COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)NS(C)(=O)=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323524
Phase Preclinical
Structure Type MOL
InChI Key NSLCBCPTYAEBDT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.9
MW (Da)
3.17
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O5S
MW 460.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 5.29 5.29 5070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 IC50 = 5070.0 nM 5.29 Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(... 23432095

Literature References

PubMed DOI Target Context # Activities
23432095 10.1021/jm3017656 Unchecked 1
23432095 10.1021/jm3017656 Aldo-keto reductase family 1 member C2 1
23432095 10.1021/jm3017656 Aldo-keto reductase family 1 member C3 1

Data from ChEMBL 36 via Core Engine