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Compound Detail

CHEMBL305763

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O=C1NC(=S)S/C1=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305763
Phase Preclinical
Structure Type MOL
InChI Key OONWCXLYKDWKOU-VURMDHGXSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
2.18
ALogP
3
HBA
1
HBD
29.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H7NOS2
MW 221.31
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.63

Activity Summary

Kd 3 meas. best 4.45
IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arylamine N-acetyltransferase 1
CHEMBL5101
 IC50 4.89 4.89 13000.0 1
Carbonic anhydrase 2
CHEMBL205
 Kd 4.45 4.1133 35800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arylamine N-acetyltransferase 1 IC50 = 13000.0 nM 4.89 Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using ... 19059786
Carbonic anhydrase 2 Kd = 35800.0 nM 4.45 Binding affinity to human carbonic anhydrase 2 at +9, +10 and +11 charge states ... 28817930
Carbonic anhydrase 2 Kd = 36200.0 nM 4.44 Binding affinity to human carbonic anhydrase 2 at +10 charge state for protein t... 28817930
Carbonic anhydrase 2 Kd = 355000.0 nM 3.45 Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spec... 28817930

Literature References

PubMed DOI Target Context # Activities
17049255 10.1016/j.bmc.2006.09.038 Trichophyton rubrum 7
28817930 10.1021/acs.jmedchem.7b00606 Carbonic anhydrase 2 6
17049255 10.1016/j.bmc.2006.09.038 Trichophyton benhamiae 6
22077389 10.1021/jm201243p Unchecked 3
28341403 10.1016/j.bmc.2017.02.056 No relevant target 3
22444680 10.1016/j.bmcl.2012.02.100 Staphylococcus aureus 2
17049255 10.1016/j.bmc.2006.09.038 Aspergillus flavus 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus niger 1
17049255 10.1016/j.bmc.2006.09.038 Nannizzia gypsea 1
17049255 10.1016/j.bmc.2006.09.038 Aspergillus fumigatus 1
17049255 10.1016/j.bmc.2006.09.038 Cryptococcus neoformans 1
18304812 10.1016/j.bmcl.2008.01.117 3',5'-cyclic-AMP phosphodiesterase 4B 1
18304812 10.1016/j.bmcl.2008.01.117 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 1
19059786 10.1016/j.bmc.2008.11.032 Arylamine N-acetyltransferase 1 1
19059786 10.1016/j.bmc.2008.11.032 Unchecked 1
19059786 10.1016/j.bmc.2008.11.032 Arylamine N-acetyltransferase 1
17049255 10.1016/j.bmc.2006.09.038 Saccharomyces cerevisiae 1
22075233 10.1016/j.bmc.2011.10.042 Unchecked 1
17049255 10.1016/j.bmc.2006.09.038 Candida albicans 1
11012024 10.1016/s0960-894x(00)00444-3 Beta-lactamase TEM 1

Data from ChEMBL 36 via Core Engine