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Compound Detail

CHEMBL360356

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NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360356
Phase Preclinical
Structure Type MOL
InChI Key PZVGOWIIHCUHAO-UHFFFAOYSA-N
21
Targets
62
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

275.7
MW (Da)
1.51
ALogP
5
HBA
1
HBD
85.9
PSA (Ų)
0.90
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 C8H6ClN3O2S2
MW 275.74
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.90

Activity Summary

Ki 62 meas. best 9.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.23 6.3844 0.6 9
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 8.6 8.6 2.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.27 8.27 5.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.92 7.92 12.0 17
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.52 7.52 30.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.52 7.52 30.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.44 7.44 36.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.37 7.37 43.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.22 7.22 60.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 7.15 7.15 70.1 1
Carbonic anhydrase
CHEMBL4211
 Ki 7.08 7.03 84.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.94 6.94 114.0 2
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.42 6.42 379.0 1
Carbonic anhydrase
CHEMBL6185
 Ki 6.38 6.38 420.0 1
Carbonic anhydrase
CHEMBL5931
 Ki 6.25 6.25 565.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.16 6.16 690.0 14
Astrosclerin-3
CHEMBL1944499
 Ki 6.1 6.1 792.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.89 5.89 1293.0 2
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.13 5.13 7480.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.84 4.84 14600.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.34 4.34 45200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.59 nM 9.23 Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher... 23181552
Carbonic anhydrase, alpha family Ki = 2.5 nM 8.6 Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s... 26691758
Carbonic anhydrase 7 Ki = 5.4 nM 8.27 Ki value against human carbonic anhydrase VII 15686895
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant cytosolic isozyme CA II by stopped-flow CO2 hydr... 17228881
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant CA2 16459077
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay 19124253
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19317447
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibitory activity against human recombinant cytosolic CA2 16302824
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Ki value against human carbonic anhydrase II (hCA II) 15686894
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 19193158
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16539401
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19338333
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of Helicobacter pylori beta-carbonic anhydrase by stopped-flow CO2 hy... 19450983
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant CA2 by stopped-flow hydration assay 19846301
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C... 21757360
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... 22285172
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... 22424239
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of recombinant human carbonic anhydrase-2 by stopped flow CO2 hydrase... 26691758
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Ki value against human carbonic anhydrase II 15686895

Literature References

PubMed DOI Target Context # Activities
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
16302824 10.1021/jm050483n Carbonic anhydrase 5B, mitochondrial 1
16459077 10.1016/j.bmcl.2006.01.044 Unchecked 1
16459077 10.1016/j.bmcl.2006.01.044 Carbonic anhydrase 1
16459077 10.1016/j.bmcl.2006.01.044 Carbonic anhydrase 1 1
16539401 10.1021/jm0512600 Unchecked 1
16539401 10.1021/jm0512600 Carbonic anhydrase 1
16539401 10.1021/jm0512600 Carbonic anhydrase 2 1
16539401 10.1021/jm0512600 Carbonic anhydrase 1 1
16302824 10.1021/jm050483n Carbonic anhydrase 2 1
15686894 10.1016/j.bmcl.2004.12.053 Unchecked 1
26691758 10.1016/j.bmcl.2015.11.104 Carbonic anhydrase, alpha family 1
15686894 10.1016/j.bmcl.2004.12.053 Carbonic anhydrase 2 1
15686894 10.1016/j.bmcl.2004.12.053 Carbonic anhydrase 1 1
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 13 1
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 7 1

Data from ChEMBL 36 via Core Engine