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Compound Detail

CHEMBL262628

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NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262628
Phase Preclinical
Structure Type MOL
InChI Key PPDLAUCFAOODER-UHFFFAOYSA-N
13
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
1.09
ALogP
4
HBA
4
HBD
131.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H14N4O3S
MW 330.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.26

Activity Summary

Ki 28 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.14 8.14 7.2 2
Carbonic anhydrase 1
CHEMBL261
 Ki 8.12 8.12 7.5 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.32 7.32 48.0 2
Unchecked
CHEMBL612545
 Ki 7.14 6.6933 72.0 3
Carbonic anhydrase
CHEMBL5337
 Ki 7.07 7.07 85.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.05 7.05 89.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.99 6.99 102.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.96 6.96 110.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.96 5.96 1100.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.96 5.96 1100.0 2
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.58 5.58 2633.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.58 5.58 2650.0 2
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.05 5.05 9000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 7.2 nM 8.14 Inhibition of human recombinant full length CA2 expressed in Escherichia coli BL... 19186056
Carbonic anhydrase 2 Ki = 7.2 nM 8.14 Inhibition of human full length carbonic anhydrase 2 by stopped flow CO2 hydrase... 18359629
Carbonic anhydrase 1 Ki = 7.5 nM 8.12 Inhibition of human full length carbonic anhydrase 1 by stopped flow CO2 hydrase... 18359629
Carbonic anhydrase 1 Ki = 7.5 nM 8.12 Inhibition of human recombinant full length CA1 expressed in Escherichia coli BL... 19186056
Carbonic anhydrase 14 Ki = 48.0 nM 7.32 Inhibition of human full length carbonic anhydrase 14 by stopped flow CO2 hydras... 18359629
Carbonic anhydrase 14 Ki = 48.0 nM 7.32 Inhibition of human recombinant full length CA14 by stopped flow CO2 hydration a... 19186056
Unchecked Ki = 72.0 nM 7.14 inhibition of Cryptococcus neoformans recombinant Can2 after 15 mins by stopped-... 20299219
Carbonic anhydrase Ki = 85.0 nM 7.07 inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow ... 20299219
Carbonic anhydrase 7 Ki = 89.0 nM 7.05 Inhibition of human full length carbonic anhydrase 7 by stopped flow CO2 hydrase... 18359629
Carbonic anhydrase 7 Ki = 89.0 nM 7.05 Inhibition of human recombinant full length CA7 by stopped flow CO2 hydration as... 19186056
Carbonic anhydrase 9 Ki = 102.0 nM 6.99 Inhibition of human catalytic domain carbonic anhydrase 9 by stopped flow CO2 hy... 18359629
Carbonic anhydrase 9 Ki = 102.0 nM 6.99 Inhibition of human recombinant CA9 catalytic domain by stopped flow CO2 hydrati... 19186056
Carbonic anhydrase 12 Ki = 110.0 nM 6.96 Inhibition of human recombinant CA12 catalytic domain by stopped flow CO2 hydrat... 19186056
Carbonic anhydrase 12 Ki = 110.0 nM 6.96 Inhibition of human catalytic domain carbonic anhydrase 12 by stopped flow CO2 h... 18359629
Unchecked Ki = 339.0 nM 6.47 Inhibition of Caenorhabditis elegans CAH-4b by stopped flow CO2 hydration assay 19186056
Unchecked Ki = 339.0 nM 6.47 Inhibition of Caenorhabditis elegans carbonic anhydrase 4b by CO2 hydration assa... 19201197
Carbonic anhydrase 5A, mitochondrial Ki = 1100.0 nM 5.96 Inhibition of human full length carbonic anhydrase 5A by stopped flow CO2 hydras... 18359629
Carbonic anhydrase 5B, mitochondrial Ki = 1100.0 nM 5.96 Inhibition of human full length carbonic anhydrase 5B by stopped flow CO2 hydras... 18359629
Carbonic anhydrase 5A, mitochondrial Ki = 1100.0 nM 5.96 Inhibition of human recombinant full length CA5A by stopped flow CO2 hydration a... 19186056
Carbonic anhydrase 5B, mitochondrial Ki = 1100.0 nM 5.96 Inhibition of human recombinant full length CA5B by stopped flow CO2 hydration a... 19186056

Literature References

PubMed DOI Target Context # Activities
19201197 10.1016/j.bmc.2009.01.048 Unchecked 2
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 13 1
20299219 10.1016/j.bmcl.2010.02.103 Carbonic anhydrase 1
18359629 10.1016/j.bmcl.2008.03.023 Carbonic anhydrase 5B, mitochondrial 1
18359629 10.1016/j.bmcl.2008.03.023 Carbonic anhydrase 5A, mitochondrial 1
18359629 10.1016/j.bmcl.2008.03.023 Carbonic anhydrase 4 1
18359629 10.1016/j.bmcl.2008.03.023 Carbonic anhydrase 2 1
18359629 10.1016/j.bmcl.2008.03.023 Carbonic anhydrase 1 1
18359629 10.1016/j.bmcl.2008.03.023 Carbonic anhydrase 3 1
18359629 10.1016/j.bmcl.2008.03.023 Carbonic anhydrase 6 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 14 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 1 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 12 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 9 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 7 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 6 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 5B, mitochondrial 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 5A, mitochondrial 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 4 1
18024029 10.1016/j.bmcl.2007.10.110 Carbonic anhydrase 3 1

Data from ChEMBL 36 via Core Engine