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Compound Detail

CHEMBL2323512

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COc1ccc2c(c1)c(C)c(CC(C)C(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323512
Phase Preclinical
Structure Type MOL
InChI Key MIVOEOBSMBLJAZ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
3.55
ALogP
6
HBA
1
HBD
94.5
PSA (Ų)
0.60
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 C22H23ClN2O5S
MW 462.96
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 5.26 5.26 5530.0 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 = 5530.0 nM 5.26 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