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Compound Detail

CHEMBL266026

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Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL266026
Phase Preclinical
Structure Type MOL
InChI Key HHCXOFYGBAPOJR-UHFFFAOYSA-N
30
Targets
156
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
0.39
ALogP
5
HBA
3
HBD
132.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15N3O4S2
MW 341.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.37

Activity Summary

Ki 156 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 13
CHEMBL2186
 Ki 8.72 8.71 1.9 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.46 8.46 3.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.25 8.25 5.6 1
Carbonate dehydratase
CHEMBL3745586
 Ki 8.11 8.11 7.8 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.62 7.62 24.0 1
Alpha carbonic anhydrase
CHEMBL1075028
 Ki 7.53 7.53 29.8 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.52 7.2689 30.0 38
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.51 7.0814 31.0 7
Unchecked
CHEMBL612545
 Ki 7.4 6.3186 40.0 43
Astrosclerin-3
CHEMBL1944499
 Ki 7.32 7.32 48.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.31 7.31 49.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.3 7.22 50.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.26 7.26 55.0 3
AGAP002992-PA
CHEMBL3399914
 Ki 7.09 7.09 81.9 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.08 7.08 84.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.0 6.5875 100.0 32
Carbonic anhydrase
CHEMBL6185
 Ki 6.97 6.97 108.0 1
Carbonic anhydrase
CHEMBL4211
 Ki 6.91 6.895 124.0 2
Carbonic anhydrase
CHEMBL5931
 Ki 6.78 6.78 166.0 1
Carbonic anhydrase
CHEMBL3932
 Ki 6.75 5.975 180.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.75 6.75 176.0 1
Carbonic anhydrase, alpha family
CHEMBL3621035
 Ki 6.34 6.34 454.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.21 6.21 612.0 2
Carbonic anhydrase
CHEMBL1649055
 Ki 6.18 6.18 661.0 1
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.05 6.05 897.0 1
Carbonic anhydrase 2
CHEMBL1697676
 Ki 6.01 6.01 971.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 5.88 5.88 1310.0 2
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 5.66 5.66 2210.0 1
Carbonic anhydrase 2
CHEMBL6068
 Ki 5.49 5.49 3210.0 1
Carbonic anhydrase
CHEMBL3926
 Ki 4.28 4.28 52400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 13 Ki = 1.9 nM 8.72 Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C... 15203157
Carbonic anhydrase 13 Ki = 2.0 nM 8.7 Ki value against murine carbonic anhydrase XIII 15686895
Carbonic anhydrase 12 Ki = 3.5 nM 8.46 Ki value against human carbonic anhydrase XII (hCA XII) 15686894
Carbonic anhydrase 7 Ki = 5.6 nM 8.25 Ki value against human carbonic anhydrase VII 15686895
Carbonate dehydratase Ki = 7.8 nM 8.11 Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic a... 26691758
Carbonic anhydrase 5B, mitochondrial Ki = 24.0 nM 7.62 Inhibitory activity against human recombinant mitochondrial isozyme CA VB 16302824
Alpha carbonic anhydrase Ki = 29.8 nM 7.53 Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 ce... 19520577
Alpha carbonic anhydrase Ki = 29.8 nM 7.53 Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra... 21208801
Carbonic anhydrase 2 Ki = 30.0 nM 7.52 Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase... 26174556
Carbonic anhydrase 9 Ki = 31.0 nM 7.51 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 31.0 nM 7.51 Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped... 19193158
Carbonic anhydrase 9 Ki = 31.0 nM 7.51 Inhibition of catalytic domain of human recombinant CA IX 17228881
Carbonic anhydrase 9 Ki = 31.0 nM 7.51 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 31.0 nM 7.51 Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hy... 15203157
Carbonic anhydrase 9 Ki = 31.0 nM 7.51 Inhibitory constant against human Carbonic anhydrase IX 15837325
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 1... 25129169
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrati... 25533402
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 25773015
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
22424239 10.1021/jm300203r Carbonic anhydrase 2 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
19846301 10.1016/j.bmcl.2009.10.009 Carbonic anhydrase 2 2
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
15686931 10.1016/j.bmcl.2004.12.009 Carbonic anhydrase 4 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
15686895 10.1016/j.bmcl.2004.12.052 Carbonic anhydrase 7 1
27485387 10.1016/j.bmcl.2016.07.060 Unchecked 1

Data from ChEMBL 36 via Core Engine