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Compound Detail

CHEMBL451332

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NS(=O)(=O)c1ccc(CCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451332
Phase Preclinical
Structure Type MOL
InChI Key JUEONDBIBADVGD-UHFFFAOYSA-N
11
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
0.35
ALogP
3
HBA
2
HBD
97.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H11NO4S
MW 229.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.69

Activity Summary

Ki 28 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL6185
 Ki 7.31 7.31 49.0 1
Unchecked
CHEMBL612545
 Ki 6.82 5.8475 152.0 4
Carbonic anhydrase
CHEMBL5931
 Ki 6.78 6.78 165.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.59 6.59 256.0 2
Carbonic anhydrase
CHEMBL1649055
 Ki 6.53 6.53 294.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.36 6.36 440.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.3 6.3 495.0 8
Carbonic anhydrase
CHEMBL5337
 Ki 5.89 5.89 1277.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.17 5.17 6690.0 6
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.1 5.1 7930.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.55 4.55 28400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase Ki = 49.0 nM 7.31 Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... 23511020
Unchecked Ki = 152.0 nM 6.82 Inhibition of GST-tagged Malassezia globosa ATCC 96807/CBS 7966 MG-CA expressed ... 22424239
Carbonic anhydrase Ki = 165.0 nM 6.78 Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia c... 19124253
Alpha carbonic anhydrase Ki = 256.0 nM 6.59 Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 ce... 19520577
Alpha carbonic anhydrase Ki = 256.0 nM 6.59 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Carbonic anhydrase Ki = 294.0 nM 6.53 Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hyd... 21208801
Unchecked Ki = 440.0 nM 6.36 Inhibition of Cryptococcus neoformans recombinant Can2 by stopped-flow CO2 hydra... 19450983
Carbonic anhydrase 2 Ki = 440.0 nM 6.36 Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for... 22424239
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of human recombinant CA2 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... 22424239
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of human recombinant CA2 by stopped-flow hydration assay 19846301
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of human recombinant CA2 by stopped-flow CO2 assay 19520577
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of Helicobacter pylori beta-carbonic anhydrase by stopped-flow CO2 hy... 19450983
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19338333
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay 19124253
Carbonic anhydrase 2 Ki = 495.0 nM 6.3 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19317447
Carbonic anhydrase Ki = 1277.0 nM 5.89 Inhibition of Candida albicans recombinant Nce103 by stopped-flow CO2 hydration ... 19450983
Carbonic anhydrase Ki = 1277.0 nM 5.89 Inhibition of Candida albicans CaNce103 preincubated for 15 mins measured for 10... 22424239
Carbonic anhydrase 1 Ki = 6690.0 nM 5.17 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19317447
Carbonic anhydrase 1 Ki = 6690.0 nM 5.17 Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay 19124253

Literature References

PubMed DOI Target Context # Activities
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
19450983 10.1016/j.bmc.2009.05.002 Carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1 1
19520577 10.1016/j.bmc.2009.05.063 Alpha carbonic anhydrase 1
19520577 10.1016/j.bmc.2009.05.063 Carbonic anhydrase 2 1
19520577 10.1016/j.bmc.2009.05.063 Carbonic anhydrase 1 1
19450983 10.1016/j.bmc.2009.05.002 Carbonic anhydrase 1 1
19450983 10.1016/j.bmc.2009.05.002 Carbonic anhydrase 2 1
19450983 10.1016/j.bmc.2009.05.002 Unchecked 1
19317447 10.1021/jm9000488 Carbonic anhydrase 1 1
19338333 10.1021/jm9003126 Unchecked 1
19338333 10.1021/jm9003126 Beta-carbonic anhydrase 1 1
19338333 10.1021/jm9003126 Carbonic anhydrase 2 1
19338333 10.1021/jm9003126 Carbonic anhydrase 1 1
19124253 10.1016/j.bmc.2008.12.035 Carbonic anhydrase 1
19124253 10.1016/j.bmc.2008.12.035 Carbonic anhydrase 2 1
19124253 10.1016/j.bmc.2008.12.035 Carbonic anhydrase 1 1
19317447 10.1021/jm9000488 Unchecked 1

Data from ChEMBL 36 via Core Engine