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Compound Detail

CHEMBL269122

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Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269122
Phase Preclinical
Structure Type MOL
InChI Key GCQZFVAHUZIDRP-UHFFFAOYSA-N
8
Targets
88
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
0.72
ALogP
5
HBA
3
HBD
132.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N3O4S2
MW 327.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.46

Activity Summary

Ki 88 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 13
CHEMBL2186
 Ki 8.62 8.62 2.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.22 7.3864 6.0 22
Unchecked
CHEMBL612545
 Ki 8.19 6.0726 6.5 31
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.47 7.47 34.0 5
Carbonic anhydrase 1
CHEMBL261
 Ki 7.38 6.4479 42.0 19
Carbonic anhydrase 4
CHEMBL281
 Ki 7.3 7.1975 50.0 4
AGAP002992-PA
CHEMBL3399914
 Ki 7.08 7.08 83.4 1
Delta carbonic anhydrase
CHEMBL3097982
 Ki 5.43 5.43 3740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 13 Ki = 2.4 nM 8.62 Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C... 15203157
Carbonic anhydrase 2 Ki = 6.0 nM 8.22 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 6.0 nM 8.22 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 2 Ki = 6.0 nM 8.22 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Unchecked Ki = 6.5 nM 8.19 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Carbonic anhydrase 9 Ki = 34.0 nM 7.47 Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15... 22705188
Carbonic anhydrase 9 Ki = 34.0 nM 7.47 Inhibitory constant against human Carbonic anhydrase IX 15837325
Carbonic anhydrase 9 Ki = 34.0 nM 7.47 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 9 Ki = 34.0 nM 7.47 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 9 Ki = 34.0 nM 7.47 Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hy... 15203157
Carbonic anhydrase 1 Ki = 42.0 nM 7.38 Inhibition of human carbonic anhydrase I (CAI) 10843231
Carbonic anhydrase 1 Ki = 42.0 nM 7.38 Inhibitory activity against human recombinant carbonic anhydrase I (CA1) 10479300
Carbonic anhydrase 1 Ki = 42.0 nM 7.38 Inhibitory activity against human carbonic anhydrase I (CA1) 10649985
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl... 25882523
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 1... 25129169
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrati... 25533402
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase... 26832216
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s... 27485387
Carbonic anhydrase 2 Ki = 46.0 nM 7.34 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase... 25773015

Literature References

PubMed DOI Target Context # Activities
22705188 10.1016/j.bmc.2012.05.037 Unchecked 4
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 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
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
10649985 10.1021/jm990479+ Carbonic anhydrase 2 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 2 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 1 1
10649985 10.1021/jm990479+ Carbonic anhydrase 4 1
33214843 10.1021/acsmedchemlett.0c00417 Unchecked 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 1 1
15149691 10.1016/j.bmcl.2004.03.099 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine