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Compound Detail

CHEMBL78755

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78755
Phase Preclinical
Structure Type MOL
InChI Key HDCXQTPVTAIPNZ-UHFFFAOYSA-N
10
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
1.15
ALogP
5
HBA
3
HBD
135.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O5S2
MW 369.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.55

Activity Summary

Ki 23 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.89 8.89 1.3 4
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.82 8.82 1.5 4
Carbonic anhydrase 14
CHEMBL3510
 Ki 8.39 8.39 4.1 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.19 8.19 6.4 1
Carbonic anhydrase 1
CHEMBL261
 Ki 8.15 8.15 7.0 4
Carbonic anhydrase 13
CHEMBL3912
 Ki 7.96 7.96 11.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.92 7.92 12.0 4
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.02 7.02 95.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.87 6.87 136.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.84 6.84 146.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 1.3 nM 8.89 Inhibition of human catalytic domain of carbonic anhydrase 9 preincubated for 15... 22705188
Carbonic anhydrase 9 Ki = 1.3 nM 8.89 Inhibition of human CA9 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 9 Ki = 1.3 nM 8.89 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 25310626
Carbonic anhydrase 9 Ki = 1.3 nM 8.89 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 21515057
Carbonic anhydrase 12 Ki = 1.5 nM 8.82 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 21515057
Carbonic anhydrase 12 Ki = 1.5 nM 8.82 Inhibition of human catalytic domain of carbonic anhydrase 12 preincubated for 1... 22705188
Carbonic anhydrase 12 Ki = 1.5 nM 8.82 Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 12 Ki = 1.5 nM 8.82 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 25310626
Carbonic anhydrase 14 Ki = 4.1 nM 8.39 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 21515057
Carbonic anhydrase 14 Ki = 4.1 nM 8.39 Inhibition of human CA14 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 7 Ki = 6.4 nM 8.19 Inhibition of human CA7 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 1 Ki = 7.0 nM 8.15 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21515057
Carbonic anhydrase 1 Ki = 7.0 nM 8.15 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 25310626
Carbonic anhydrase 1 Ki = 7.0 nM 8.15 Inhibition of human CA1 cytosolic isoform preincubated for 15 mins by stopped-fl... 24300919
Carbonic anhydrase 1 Ki = 7.0 nM 8.15 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 22705188
Carbonic anhydrase 13 Ki = 11.0 nM 7.96 Inhibition of human CA13 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21515057
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22705188
Carbonic anhydrase 2 Ki = 12.0 nM 7.92 Inhibition of human CA2 cytosolic isoform preincubated for 15 mins by stopped-fl... 24300919
Carbonic anhydrase 2 Ki = 12.1 nM 7.92 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 25310626

Literature References

PubMed DOI Target Context # Activities
22705188 10.1016/j.bmc.2012.05.037 Unchecked 4
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 2 1
25310626 10.1021/jm501314c Carbonic anhydrase 2 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 4 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 5A, mitochondrial 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 6 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 7 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 9 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 12 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 13 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 14 1
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 1 1
2391684 10.1021/jm00171a013 ADMET 1
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 9 1
22705188 10.1016/j.bmc.2012.05.037 Carbonic anhydrase 12 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 14 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 12 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 9 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 2 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine