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Compound Detail

CHEMBL6705

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Nc1ccccc1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6705
Phase Preclinical
Structure Type MOL
InChI Key YAZSBRQTAHVVGE-UHFFFAOYSA-N
26
Targets
118
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
-0.08
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H8N2O2S
MW 172.21
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.25

Activity Summary

Ki 115 meas. best 9.07
IC50 3 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 9.07 8.07 0.8 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.48 7.48 33.0 7
Carbonic anhydrase 13
CHEMBL2186
 Ki 7.37 7.37 43.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.35 7.35 45.0 1
Carbonic anhydrase
CHEMBL5931
 Ki 7.08 7.08 82.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.53 6.53 295.0 29
Carbonic anhydrase 1
CHEMBL261
 IC50 6.53 6.53 295.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.42 6.42 379.0 1
Unchecked
CHEMBL612545
 Ki 6.42 5.5891 379.0 11
Carbonic anhydrase
CHEMBL4211
 Ki 6.37 6.35 426.0 2
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.26 6.26 553.0 2
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 6.26 6.26 546.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.17 6.17 675.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 6.15 6.15 707.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.11 6.11 772.0 3
Carbonic anhydrase
CHEMBL5337
 Ki 5.96 5.96 1086.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 5.88 5.88 1310.0 6
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.88 5.88 1310.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 5.58 5.58 2640.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.19 5.19 6500.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 5.11 5.11 7750.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.05 5.05 8805.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.04 5.04 9230.0 1
Carbonic anhydrase
CHEMBL6185
 Ki 5.04 5.04 9170.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.02 5.02 9560.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 4.82 4.82 15300.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.82 4.82 15300.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.47 4.47 33700.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.34 4.34 45400.0 26

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 0.85 nM 9.07 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hy... 15203157
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory activity against Carbonic anhydrase IX 15771455
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 33.0 nM 7.48 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase 13 Ki = 43.0 nM 7.37 Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C... 15203157
Carbonic anhydrase 13 Ki = 43.0 nM 7.37 Ki value against murine carbonic anhydrase XIII 15686895
Carbonic anhydrase 7 Ki = 45.0 nM 7.35 Ki value against human carbonic anhydrase VII 15686895
Carbonic anhydrase Ki = 82.3 nM 7.08 Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia c... 19124253
Carbonic anhydrase 12 Ki = 85.0 nM 7.07 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of human recombinant CA2 by stopped-flow CO2 assay 19520577
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of human recombinant cytosolic isozyme CA II by stopped-flow CO2 hydr... 17228881
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of Helicobacter pylori beta-carbonic anhydrase by stopped-flow CO2 hy... 19450983
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19338333
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19317447
Carbonic anhydrase 1 IC50 = 295.0 nM 6.53 Known Inhibitors of Carbonic Anhydrase: Compounds which are CAIs are well known ... -
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 19193158

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
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22424239 10.1021/jm300203r NON-PROTEIN TARGET 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 4 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
12565948 10.1016/s0960-894x(02)00954-x Carbonic anhydrase 2 1
12565948 10.1016/s0960-894x(02)00954-x Carbonic anhydrase 1 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 9 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 1 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 4 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 1 1
15149691 10.1016/j.bmcl.2004.03.099 Carbonic anhydrase 9 1
15203157 10.1016/j.bmcl.2004.04.106 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine