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Compound Detail

CHEMBL266240

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Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL266240
Phase Preclinical
Structure Type MOL
InChI Key IHJCXVZDYSXXFT-UHFFFAOYSA-N
30
Targets
192
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

285.7
MW (Da)
-0.78
ALogP
5
HBA
3
HBD
146.3
PSA (Ų)
0.61
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 C6H8ClN3O4S2
MW 285.73
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.18

Activity Summary

Ki 190 meas. best 7.41
IC50 2 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.41 6.91 39.0 6
Carbonic anhydrase
CHEMBL4211
 Ki 7.39 7.35 41.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.36 7.36 44.0 2
Unchecked
CHEMBL612545
 Ki 7.34 6.045 45.3 48
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 7.26 7.26 54.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.12 7.0992 75.0 48
Carbonic anhydrase
CHEMBL6185
 Ki 7.07 7.07 86.0 1
Carbonate dehydratase
CHEMBL3745586
 Ki 7.06 7.06 87.3 1
Carbonic anhydrase 2
CHEMBL205
 IC50 7.02 7.02 96.0 1
Carbonic anhydrase
CHEMBL3932
 Ki 6.92 6.565 120.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 6.8 6.8 160.0 7
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.8 6.61 160.0 2
Carbonic anhydrase
CHEMBL5931
 Ki 6.77 6.77 169.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.68 6.68 210.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 6.53 6.53 295.0 2
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.52 6.52 300.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.24 6.24 570.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.22 6.22 608.0 3
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.18 6.18 662.0 1
AGAP002992-PA
CHEMBL3399914
 Ki 6.12 6.12 756.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.12 6.12 757.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 6.09 6.09 820.0 1
Carbonic anhydrase
CHEMBL1649055
 Ki 6.08 6.08 840.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 6.06 6.06 874.0 2
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 5.76 5.76 1720.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 IC50 5.38 5.38 4170.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.38 5.38 4170.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.21 5.21 6210.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.08 5.08 8400.0 40
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.01 5.01 9700.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 4.49 4.49 32500.0 1
Carbonic anhydrase
CHEMBL3926
 Ki 4.21 4.21 62100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 39.0 nM 7.41 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 39.0 nM 7.41 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 39.0 nM 7.41 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 9 Ki = 39.0 nM 7.41 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 39.0 nM 7.41 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase Ki = 41.0 nM 7.39 Inhibition of Helicobacter pylori recombinant CA 16459077
Carbonic anhydrase 12 Ki = 44.0 nM 7.36 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase 12 Ki = 44.0 nM 7.36 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Unchecked Ki = 45.3 nM 7.34 Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher... 23181552
Unchecked Ki = 45.3 nM 7.34 Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr... 26850377
Unchecked Ki = 45.3 nM 7.34 Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ... 26972117
Carbonic anhydrase Ki = 49.0 nM 7.31 Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow... 16539401
Unchecked Ki = 49.0 nM 7.31 Inhibition of Helicobacter pylori recombinant alpha carbonic anhydrase preincuba... 22883029
Carbonic anhydrase, alpha family Ki = 54.4 nM 7.26 Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s... 26691758
Carbonic anhydrase 2 Ki = 75.0 nM 7.12 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 23391336
Carbonic anhydrase 2 Ki = 75.0 nM 7.12 Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay 24792813
Carbonic anhydrase 2 Ki = 75.0 nM 7.12 Inhibition of human esterase activity of carbonic anhydrase 2 using 4-nitropheny... 22974493
Carbonic anhydrase 2 Ki = 75.0 nM 7.12 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Carbonic anhydrase 2 Ki = 75.0 nM 7.12 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 24314394
Carbonic anhydrase 2 Ki = 75.0 nM 7.12 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
17540563 10.1016/j.bmcl.2007.05.045 Unchecked 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
22386980 10.1016/j.bmc.2012.02.029 Carbonic anhydrase 2 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
22424239 10.1021/jm300203r NON-PROTEIN TARGET 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2

Data from ChEMBL 36 via Core Engine