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Compound Detail

CHEMBL191045

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NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCC(=O)O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191045
Phase Preclinical
Structure Type MOL
InChI Key HGULMEYATWWKDO-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

372.8
MW (Da)
0.28
ALogP
8
HBA
4
HBD
160.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13ClN6O4S
MW 372.79
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.23

Activity Summary

Ki 16 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.77 8.435 1.7 2
Unchecked
CHEMBL612545
 Ki 8.26 8.155 5.5 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.03 8.03 9.4 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 8.03 8.03 9.3 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.99 7.99 10.2 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.62 7.62 24.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.54 7.0 29.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.46 6.49 35.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.32 7.32 48.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.23 7.23 59.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 7.21 7.21 62.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 1.7 nM 8.77 Inhibitory constant against human Carbonic anhydrase IX 15905091
Unchecked Ki = 5.5 nM 8.26 Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins by CO2 hydra... 21515057
Carbonic anhydrase 9 Ki = 7.9 nM 8.1 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 21515057
Unchecked Ki = 9.0 nM 8.05 Inhibition of Candida albicans Carbonic anhydrase preincubated for 15 mins by CO... 21515057
Carbonic anhydrase 14 Ki = 9.3 nM 8.03 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 21515057
Carbonic anhydrase 7 Ki = 9.4 nM 8.03 Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... 21515057
Carbonic anhydrase 12 Ki = 10.2 nM 7.99 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 21515057
Carbonic anhydrase 5B, mitochondrial Ki = 24.0 nM 7.62 Inhibition of human recombinant carbonic anhydrase 5b preincubated for 15 mins b... 21515057
Carbonic anhydrase 2 Ki = 29.0 nM 7.54 Inhibitory constant against human Carbonic anhydrase II 15905091
Carbonic anhydrase 1 Ki = 35.0 nM 7.46 Inhibitory constant against human Carbonic anhydrase I 15905091
Carbonic anhydrase 5A, mitochondrial Ki = 48.0 nM 7.32 Inhibition of human recombinant carbonic anhydrase 5a preincubated for 15 mins b... 21515057
Carbonic anhydrase 6 Ki = 59.0 nM 7.23 Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins by... 21515057
Carbonic anhydrase 13 Ki = 62.0 nM 7.21 Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins b... 21515057
Carbonic anhydrase 4 Ki = 89.0 nM 7.05 Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by... 21515057
Carbonic anhydrase 2 Ki = 351.0 nM 6.46 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21515057
Carbonic anhydrase 1 Ki = 3032.0 nM 5.52 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21515057

Literature References

PubMed DOI Target Context # Activities
21515057 10.1016/j.bmc.2011.04.005 Unchecked 2
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrase 1 1
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrase 2 1
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrase 9 1
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrases; II & IX 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 1 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 2 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 9 1
21515057 10.1016/j.bmc.2011.04.005 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 4 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 5A, mitochondrial 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 5B, mitochondrial 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 6 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 7 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 13 1

Data from ChEMBL 36 via Core Engine