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Compound Detail

CHEMBL2324868

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NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324868
Phase Preclinical
Structure Type MOL
InChI Key HUYYFHGIHVULSU-UHFFFAOYSA-N
5
Targets
57
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
-1.02
ALogP
4
HBA
2
HBD
120.3
PSA (Ų)
0.68
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 C6H8N2O4S2
MW 236.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.29

Activity Summary

Ki 57 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.1 7.5733 8.0 15
Unchecked
CHEMBL612545
 Ki 7.17 6.0757 68.0 28
Carbonic anhydrase 1
CHEMBL261
 Ki 7.1 6.0375 79.0 12
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.37 6.37 424.0 1
AGAP002992-PA
CHEMBL3399914
 Ki 6.07 6.07 843.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 23391336
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 27485387
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase... 26174556
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 25773015
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrati... 25533402
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 1... 25129169
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay 24792813
Carbonic anhydrase 2 Ki = 8.0 nM 8.1 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24314394
Unchecked Ki = 68.0 nM 7.17 Inhibition of Vibrio cholerae beta carbonic anhydrase pre-incubated for 15 mins ... 33214843
Carbonic anhydrase 1 Ki = 79.0 nM 7.1 Inhibition of full length human cytosolic carbonic anhydrase 1 preincubated for ... 27485387
Carbonic anhydrase 1 Ki = 79.0 nM 7.1 Inhibition of human carbonic anhydrase 1 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 1 Ki = 79.0 nM 7.1 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrase... 25773015
Carbonic anhydrase 1 Ki = 79.0 nM 7.1 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 23391336
Carbonic anhydrase 1 Ki = 79.0 nM 7.1 Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrati... 25533402
Carbonic anhydrase 1 Ki = 79.0 nM 7.1 Inhibition of human recombinant Carbonic anhydrase 1 compound preincubated for 1... 25129169
Carbonic anhydrase 1 Ki = 79.0 nM 7.1 Inhibition of human carbonic anhydrase-1 by stopped-flow CO2 hydration assay 24792813
Unchecked Ki = 93.6 nM 7.03 Inhibition of recombinant Vibrio cholerae gamma-carbonic anhydrase preincubated ... 26972117
Unchecked Ki = 93.6 nM 7.03 Inhibition of Vibrio cholerae Gamma-carbonic anhydrase assessed as reduction in ... 28025002

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Delta carbonic anhydrase 1
24314394 10.1016/j.bmcl.2013.11.021 Carbonic anhydrase 2 1
24792813 10.1016/j.bmc.2014.04.006 Carbonic anhydrase 2 1
25129169 10.1016/j.bmc.2014.07.048 Carbonic anhydrase 1 1
25129169 10.1016/j.bmc.2014.07.048 Carbonic anhydrase 2 1
33214843 10.1021/acsmedchemlett.0c00417 Unchecked 1
23977960 10.1021/jm400939k Unchecked 1
25773015 10.1016/j.bmc.2015.02.045 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine