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Compound Detail

CHEMBL224521

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COc1ccc(/C=C2\SC(=S)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224521
Phase Preclinical
Structure Type MOL
InChI Key ORGCJYCWFZQEFX-TWGQIWQCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.18
ALogP
4
HBA
1
HBD
38.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9NO2S2
MW 251.33
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL3081
 IC50 5.28 5.28 5230.0 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 = 5230.0 nM 5.28 Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxida... 21129963

Literature References

PubMed DOI Target Context # Activities
22077389 10.1021/jm201243p Unchecked 3
25462237 10.1016/j.ejmech.2014.10.042 NON-PROTEIN TARGET 2
18304812 10.1016/j.bmcl.2008.01.117 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
34826680 10.1016/j.bmc.2021.116518 Unchecked 1
25462237 10.1016/j.ejmech.2014.10.042 Vero 1
22077389 10.1021/jm201243p Prothrombin 1
21129963 10.1016/j.bmcl.2010.11.041 Aldo-keto reductase family 1 member B1 1
20185317 10.1016/j.bmc.2010.02.001 LL-diaminopimelate aminotransferase, chloroplastic 1
19059786 10.1016/j.bmc.2008.11.032 Arylamine N-acetyltransferase 1
19059786 10.1016/j.bmc.2008.11.032 Unchecked 1
19059786 10.1016/j.bmc.2008.11.032 Arylamine N-acetyltransferase 1 1
17049255 10.1016/j.bmc.2006.09.038 Candida albicans 1
18304812 10.1016/j.bmcl.2008.01.117 3',5'-cyclic-AMP phosphodiesterase 4B 1
17049255 10.1016/j.bmc.2006.09.038 Trichophyton benhamiae 1
17049255 10.1016/j.bmc.2006.09.038 Trichophyton rubrum 1
17049255 10.1016/j.bmc.2006.09.038 Nannizzia gypsea 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus flavus 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus fumigatus 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus niger 1
17049255 10.1016/j.bmc.2006.09.038 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine