Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL574782

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574782
Phase Preclinical
Structure Type MOL
InChI Key JWDLYKTZCRIGNW-UHFFFAOYSA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
1.52
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.89
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 C14H14N2O3S
MW 290.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.75

Activity Summary

Ki 17 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.33 7.805 4.7 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.17 8.03 6.7 2
Carbonic anhydrase 1
CHEMBL261
 Ki 8.12 7.3533 7.6 3
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.1 8.05 7.9 2
Carbonic anhydrase 2
CHEMBL205
 Ki 8.05 7.33 9.0 3
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.34 7.34 46.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.15 7.15 71.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.08 7.08 84.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 4.7 nM 8.33 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 5A, mitochondrial Ki = 6.7 nM 8.17 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 1 Ki = 7.6 nM 8.12 Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 5B, mitochondrial Ki = 7.9 nM 8.1 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 5B, mitochondrial Ki = 10.0 nM 8.0 Inhibition of human CA5B by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 5A, mitochondrial Ki = 13.0 nM 7.89 Inhibition of human CA5A by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 14 Ki = 46.0 nM 7.34 Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins... 21506569
Carbonic anhydrase 7 Ki = 52.0 nM 7.28 Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 12 Ki = 71.0 nM 7.15 Inhibition of human carbonic anhydrase-12 by stopped flow CO2 hydrase assay 23993330
Carbonic anhydrase 12 Ki = 71.0 nM 7.15 Inhibition of human CA12 by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 9 Ki = 84.0 nM 7.08 Inhibition of human carbonic anhydrase-9 by stopped flow CO2 hydrase assay 23993330
Carbonic anhydrase 9 Ki = 84.0 nM 7.08 Inhibition of human CA9 by stopped-flow CO2 hydrase assay 24012377
Carbonic anhydrase 1 Ki = 108.0 nM 6.97 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 107.0 nM 6.97 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 107.0 nM 6.97 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 1 Ki = 108.0 nM 6.97 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663

Literature References

PubMed DOI Target Context # Activities
20420384 10.1021/jm100170w Mus musculus 36
19539481 10.1016/j.bmc.2009.06.006 Unchecked 2
19435663 10.1016/j.bmcl.2009.04.123 Unchecked 2
21506569 10.1021/jm200209n Carbonic anhydrase 1 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 5A, mitochondrial 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 5B, mitochondrial 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 9 1
24012377 10.1016/j.bmc.2013.08.011 Carbonic anhydrase 12 1
23993330 10.1016/j.bmcl.2013.08.019 Carbonic anhydrase 9 1
23993330 10.1016/j.bmcl.2013.08.019 Carbonic anhydrase 12 1
21506569 10.1021/jm200209n Rattus norvegicus 1
21506569 10.1021/jm200209n Carbonic anhydrase 14 1
21506569 10.1021/jm200209n Carbonic anhydrase 7 1
21506569 10.1021/jm200209n Carbonic anhydrase 2 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 1 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 1 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 2 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 7 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5B, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5A, mitochondrial 1

Data from ChEMBL 36 via Core Engine