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Compound Detail

CHEMBL187274

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

Basic Information

ChEMBL ID CHEMBL187274
Phase Preclinical
Structure Type MOL
InChI Key YJRCEYRKXRXPCA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

348.2
MW (Da)
1.48
ALogP
6
HBA
2
HBD
110.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11Cl2N5O2S
MW 348.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.29

Activity Summary

Ki 8 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.81 7.81 15.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.68 7.68 21.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.36 7.36 43.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.12 7.12 75.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.86 6.86 138.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Ki = 15.4 nM 7.81 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 21515057
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454239
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21515057
Carbonic anhydrase 12 Ki = 43.8 nM 7.36 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 21515057
Carbonic anhydrase 1 Ki = 75.0 nM 7.12 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454239
Carbonic anhydrase 1 Ki = 75.0 nM 7.12 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21515057
Carbonic anhydrase 9 Ki = 138.0 nM 6.86 Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... 15454239
Carbonic anhydrase 9 Ki = 138.0 nM 6.86 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 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
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

Data from ChEMBL 36 via Core Engine