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Compound Detail

CHEMBL571385

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NS(=O)(=O)c1cccc(/N=N/c2ccc(O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571385
Phase Preclinical
Structure Type MOL
InChI Key HJVKSSWMWPZDOV-CCEZHUSRSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
2.46
ALogP
5
HBA
2
HBD
105.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3O3S
MW 277.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.03

Activity Summary

Ki 5 meas. best 8.21
IC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.21 8.21 6.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.14 8.14 7.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.97 6.97 106.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.05 5.05 8970.0 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 5.04 5.04 9230.0 1
Lactoylglutathione lyase
CHEMBL2424
 IC50 4.87 4.87 13360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 6.1 nM 8.21 Inhibition of human recombinant CA9 catalytic domain expressed in Sf9 cells by s... 19773173
Carbonic anhydrase 12 Ki = 7.3 nM 8.14 Inhibition of human recombinant CA12 catalytic domain expressed in Sf9 cells by ... 19773173
Carbonic anhydrase 2 Ki = 106.0 nM 6.97 Inhibition of human cloned full length carbonic anhydrase 2 by stopped flow CO2 ... 19651511
Beta-carbonic anhydrase 1 Ki = 8970.0 nM 5.05 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... 19651511
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 9230.0 nM 5.04 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... 19651511
Lactoylglutathione lyase IC50 = 13360.0 nM 4.87 Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Al... 32690268

Literature References

PubMed DOI Target Context # Activities
32690268 10.1016/j.bmc.2020.115608 Lactoylglutathione lyase 2
19651511 10.1016/j.bmcl.2009.07.088 Carbonic anhydrase 2 1
19651511 10.1016/j.bmcl.2009.07.088 Beta-carbonic anhydrase 1 1
19651511 10.1016/j.bmcl.2009.07.088 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
19773173 10.1016/j.bmc.2009.09.003 Carbonic anhydrase 9 1
19773173 10.1016/j.bmc.2009.09.003 Carbonic anhydrase 12 1
19773173 10.1016/j.bmc.2009.09.003 Unchecked 1

Data from ChEMBL 36 via Core Engine