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Compound Detail

CHEMBL455271

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NS(=O)(=O)c1ccc2[nH]c(-c3cscn3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455271
Phase Preclinical
Structure Type MOL
InChI Key KGMVTZZDGKDTEU-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
1.33
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H8N4O2S2
MW 280.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -2.17

Activity Summary

Ki 13 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.19 8.19 6.4 1
Unchecked
CHEMBL612545
 Ki 8.02 8.02 9.5 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.75 7.75 17.8 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.6 7.6 25.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.39 7.39 40.9 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.31 7.31 48.9 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.29 7.29 50.9 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.14 7.14 72.5 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.14 7.14 72.7 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.13 7.13 73.2 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.37 6.37 424.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.31 5.31 4850.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.46 4.46 34500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 6.4 nM 8.19 Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydrati... 19186056
Unchecked Ki = 9.5 nM 8.02 Inhibition of Caenorhabditis elegans CAH-4b by stopped flow CO2 hydration assay 19186056
Carbonic anhydrase 12 Ki = 17.8 nM 7.75 Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydrat... 19186056
Carbonic anhydrase 6 Ki = 25.0 nM 7.6 Inhibition of human recombinant full length CA6 by stopped flow CO2 hydration as... 19186056
Carbonic anhydrase 5B, mitochondrial Ki = 40.9 nM 7.39 Inhibition of human recombinant full length CA5B by stopped flow CO2 hydration a... 19186056
Carbonic anhydrase 4 Ki = 48.9 nM 7.31 Inhibition of human recombinant full length CA4 by stopped flow CO2 hydration as... 19186056
Carbonic anhydrase 1 Ki = 50.9 nM 7.29 Inhibition of human recombinant full length CA1 expressed in Escherichia coli BL... 19186056
Carbonic anhydrase 2 Ki = 72.5 nM 7.14 Inhibition of human recombinant full length CA2 expressed in Escherichia coli BL... 19186056
Carbonic anhydrase 5A, mitochondrial Ki = 72.7 nM 7.14 Inhibition of human recombinant full length CA5A by stopped flow CO2 hydration a... 19186056
Carbonic anhydrase 7 Ki = 73.2 nM 7.13 Inhibition of human recombinant full length CA7 by stopped flow CO2 hydration as... 19186056
Carbonic anhydrase 14 Ki = 424.0 nM 6.37 Inhibition of human recombinant full length CA14 by stopped flow CO2 hydration a... 19186056
Carbonic anhydrase 13 Ki = 4850.0 nM 5.31 Inhibition of mouse recombinant full length CA13 by stopped flow CO2 hydration a... 19186056
Carbonic anhydrase 3 Ki = 34500.0 nM 4.46 Inhibition of human recombinant full length CA3 expressed in Escherichia coli BL... 19186056

Literature References

PubMed DOI Target Context # Activities
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 1 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 2 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 3 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 4 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 5A, mitochondrial 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 5B, mitochondrial 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 6 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 7 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 9 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 12 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 13 1
19186056 10.1016/j.bmcl.2009.01.038 Carbonic anhydrase 14 1
19186056 10.1016/j.bmcl.2009.01.038 Unchecked 1

Data from ChEMBL 36 via Core Engine