Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4285575

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)c1sc(C)nc1NC(=O)/C(=N/Nc1ccccc1C(=O)O)C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285575
Phase Preclinical
Structure Type MOL
InChI Key UJDIQKUKZXFHOG-CIAFOILYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
1.93
ALogP
9
HBA
3
HBD
147.1
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O6S
MW 404.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 IC50 4.81 4.81 15500.0 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 = 15500.0 nM 4.81 Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells ... 30429100

Literature References

PubMed DOI Target Context # Activities
30429100 10.1016/j.bmc.2018.10.044 Aldo-keto reductase family 1 member C3 2

Data from ChEMBL 36 via Core Engine