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Compound Detail

CHEMBL7092

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Nc1ccc(S(N)(=O)=O)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7092
Phase Preclinical
Structure Type MOL
InChI Key LFIOFZKZCDMGFG-UHFFFAOYSA-N
29
Targets
190
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

206.7
MW (Da)
0.57
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H7ClN2O2S
MW 206.65
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.86

Activity Summary

Ki 188 meas. best 8.51
IC50 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.51 8.51 3.1 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 Ki 7.38 5.88 41.2 44
Carbonate dehydratase
CHEMBL3745586
 Ki 7.38 7.38 41.2 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 7.25 7.25 56.0 2
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.21 7.21 62.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.1 7.1 79.7 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 7.06 7.06 87.5 2
Carbonic anhydrase
CHEMBL6185
 Ki 7.01 7.01 97.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.96 6.96 110.0 45
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.92 6.92 120.0 1
Carbonic anhydrase
CHEMBL3932
 Ki 6.85 6.49 140.0 2
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.78 6.78 167.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.58 6.58 264.0 7
Carbonic anhydrase 4
CHEMBL281
 Ki 6.5 6.5 320.0 8
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.5 6.425 320.0 2
Carbonic anhydrase
CHEMBL4211
 Ki 6.42 6.41 378.0 2
Carbonic anhydrase
CHEMBL5931
 Ki 6.34 6.34 457.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.26 6.26 551.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 6.25 6.25 560.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.22 6.22 605.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 6.05 6.05 884.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.96 5.96 1097.0 3
Carbonic anhydrase
CHEMBL5337
 Ki 5.87 5.87 1345.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.37 5.37 4300.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.13 5.13 7400.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 5.13 5.13 7400.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.12 5.12 7520.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.01 5.01 9800.0 40
AGAP002992-PA
CHEMBL3399914
 Ki 4.91 4.91 12430.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.56 4.56 27700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.1 nM 8.51 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 12 Ki = 3.1 nM 8.51 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 14 Ki = 21.0 nM 7.68 Inhibitory constant against human carbonic anhydrase XIV in CO2 hydrase assay 16039848
Unchecked Ki = 41.2 nM 7.38 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonate dehydratase Ki = 41.2 nM 7.38 Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic a... 26691758
Carbonic anhydrase 13 Ki = 56.0 nM 7.25 Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C... 15203157
Carbonic anhydrase 13 Ki = 56.0 nM 7.25 Ki value against murine carbonic anhydrase XIII 15686895
Carbonic anhydrase 15 Ki = 62.0 nM 7.21 Inhibition of mouse recombinant carbonic anhydrase 15 by stopped flow CO2 hydras... 19193158
Unchecked Ki = 73.6 nM 7.13 Inhibition of recombinant Vibrio cholerae gamma-carbonic anhydrase preincubated ... 26972117
Unchecked Ki = 73.6 nM 7.13 Inhibition of Vibrio cholerae Gamma-carbonic anhydrase assessed as reduction in ... 28025002
Unchecked Ki = 79.0 nM 7.1 Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3 21251841
Carbonic anhydrase, alpha family Ki = 79.7 nM 7.1 Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s... 26691758
Alpha carbonic anhydrase Ki = 87.5 nM 7.06 Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 ce... 19520577
Alpha carbonic anhydrase Ki = 87.5 nM 7.06 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Carbonic anhydrase Ki = 97.0 nM 7.01 Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... 23511020
Carbonic anhydrase 2 Ki = 110.0 nM 6.96 Inhibition of human carbonic anhydrase II 12643899
Carbonic anhydrase 2 Ki = 110.0 nM 6.96 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 110.0 nM 6.96 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 110.0 nM 6.96 Inhibitory activity against human carbonic anhydrase II (hCA II) by using estera... 15203157
Carbonic anhydrase 2 Ki = 110.0 nM 6.96 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
15686931 10.1016/j.bmcl.2004.12.009 Carbonic anhydrase 4 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2

Data from ChEMBL 36 via Core Engine