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Compound Detail

CHEMBL366069

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NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366069
Phase Preclinical
Structure Type MOL
InChI Key PUDTYTHERJACAA-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

320.2
MW (Da)
1.57
ALogP
6
HBA
2
HBD
110.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7Cl2N5O2S
MW 320.16
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.59

Activity Summary

Ki 10 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 9.82 9.82 0.1 3
Carbonic anhydrase 12
CHEMBL3242
 Ki 9.46 9.46 0.3 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.46 7.46 34.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.97 6.97 106.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 6.92 6.92 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 0.15 nM 9.82 Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... 15454239
Carbonic anhydrase 9 Ki = 0.15 nM 9.82 Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay 19097911
Carbonic anhydrase 9 Ki = 0.15 nM 9.82 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 21515057
Carbonic anhydrase 12 Ki = 0.35 nM 9.46 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 21515057
Carbonic anhydrase 14 Ki = 34.3 nM 7.46 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 21515057
Carbonic anhydrase 2 Ki = 106.0 nM 6.97 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454239
Carbonic anhydrase 2 Ki = 106.0 nM 6.97 Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay 19097911
Carbonic anhydrase 2 Ki = 106.0 nM 6.97 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21515057
Carbonic anhydrase 1 Ki = 120.0 nM 6.92 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454239
Carbonic anhydrase 1 Ki = 120.0 nM 6.92 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21515057

Literature References

PubMed DOI Target Context # Activities
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 1 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 2 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 9 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrases; II & IX 1
19097911 10.1016/j.bmc.2008.11.071 Carbonic anhydrase 2 1
19097911 10.1016/j.bmc.2008.11.071 Carbonic anhydrase 9 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 Unchecked 1

Data from ChEMBL 36 via Core Engine