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Compound Detail

CHEMBL189526

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NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189526
Phase Preclinical
Structure Type MOL
InChI Key YEHQXDOOSDRWKW-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

386.8
MW (Da)
0.32
ALogP
8
HBA
4
HBD
160.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15ClN6O4S
MW 386.82
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.11

Activity Summary

Ki 16 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 9.0 9.0 1.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.59 8.59 2.6 1
Unchecked
CHEMBL612545
 Ki 8.09 8.05 8.2 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.08 8.08 8.3 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.98 7.98 10.4 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.64 7.64 23.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.5 7.5 32.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.48 7.48 33.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.19 7.19 65.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 7.17 7.17 68.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.12 7.12 76.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.01 7.01 97.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 1.0 nM 9.0 Inhibitory constant against human Carbonic anhydrase IX 15905091
Carbonic anhydrase 9 Ki = 1.0 nM 9.0 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 21515057
Carbonic anhydrase 12 Ki = 2.6 nM 8.59 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 21515057
Unchecked Ki = 8.2 nM 8.09 Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins by CO2 hydra... 21515057
Carbonic anhydrase 7 Ki = 8.3 nM 8.08 Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... 21515057
Unchecked Ki = 9.7 nM 8.01 Inhibition of Candida albicans Carbonic anhydrase preincubated for 15 mins by CO... 21515057
Carbonic anhydrase 14 Ki = 10.4 nM 7.98 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 21515057
Carbonic anhydrase 5B, mitochondrial Ki = 23.0 nM 7.64 Inhibition of human recombinant carbonic anhydrase 5b preincubated for 15 mins b... 21515057
Carbonic anhydrase 2 Ki = 32.0 nM 7.5 Inhibitory constant against human Carbonic anhydrase II 15905091
Carbonic anhydrase 2 Ki = 32.0 nM 7.5 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21515057
Carbonic anhydrase 1 Ki = 33.0 nM 7.48 Inhibitory constant against human Carbonic anhydrase I 15905091
Carbonic anhydrase 1 Ki = 33.0 nM 7.48 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21515057
Carbonic anhydrase 5A, mitochondrial Ki = 65.0 nM 7.19 Inhibition of human recombinant carbonic anhydrase 5a preincubated for 15 mins b... 21515057
Carbonic anhydrase 13 Ki = 68.0 nM 7.17 Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins b... 21515057
Carbonic anhydrase 6 Ki = 76.0 nM 7.12 Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins by... 21515057
Carbonic anhydrase 4 Ki = 97.0 nM 7.01 Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by... 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