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Compound Detail

CHEMBL573127

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NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL573127
Phase Preclinical
Structure Type MOL
InChI Key ZQWXOBLMDBJRLY-UHFFFAOYSA-N
8
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
1.58
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O3S2
MW 296.37
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.62

Activity Summary

Ki 14 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.21 8.21 6.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.15 8.15 7.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.14 8.14 7.2 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.72 7.72 19.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.68 7.68 21.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.3 7.3 50.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 7.21 7.21 61.0 3
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.9 6.9 125.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 6.2 nM 8.21 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 7 Ki = 6.2 nM 8.21 Inhibition of human recombinant cytosolic carbonic anhydrase 7 preincubated for ... 21620713
Carbonic anhydrase 5B, mitochondrial Ki = 7.0 nM 8.15 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 5A, mitochondrial Ki = 7.2 nM 8.14 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 9 Ki = 19.0 nM 7.72 Inhibition of human carbonic anhydrase-9 by stopped flow CO2 hydrase assay 23993330
Carbonic anhydrase 12 Ki = 21.0 nM 7.68 Inhibition of human carbonic anhydrase-12 by stopped flow CO2 hydrase assay 23993330
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21620713
Carbonic anhydrase 1 Ki = 61.0 nM 7.21 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 1 Ki = 61.0 nM 7.21 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 1 Ki = 61.0 nM 7.21 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21620713
Carbonic anhydrase 13 Ki = 125.0 nM 6.9 Inhibition of human recombinant cytosolic carbonic anhydrase 13 preincubated for... 21620713

Literature References

PubMed DOI Target Context # Activities
19435663 10.1016/j.bmcl.2009.04.123 Unchecked 2
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 1 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 2 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5A, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5B, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Unchecked 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 7 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 2 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 1 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 1 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 2 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 3 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 7 1
21620713 10.1016/j.bmc.2011.05.006 Carbonic anhydrase 13 1
23993330 10.1016/j.bmcl.2013.08.019 Carbonic anhydrase 12 1
23993330 10.1016/j.bmcl.2013.08.019 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine