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Compound Detail

CHEMBL582965

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NS(=O)(=O)c1ccc(NC(=O)Cc2ccccn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL582965
Phase Preclinical
Structure Type MOL
InChI Key AVVKIKWNABJSCP-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
0.91
ALogP
4
HBA
2
HBD
102.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N3O3S
MW 291.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.34

Activity Summary

Ki 7 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.17 8.17 6.8 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.17 8.17 6.8 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.11 8.11 7.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.16 7.16 69.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.12 7.12 75.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Ki = 6.8 nM 8.17 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 5B, mitochondrial Ki = 6.8 nM 8.17 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 7 Ki = 7.7 nM 8.11 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 2 Ki = 69.0 nM 7.16 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 69.0 nM 7.16 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 1 Ki = 75.0 nM 7.12 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 1 Ki = 75.0 nM 7.12 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663

Literature References

PubMed DOI Target Context # Activities
19435663 10.1016/j.bmcl.2009.04.123 Unchecked 2
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 1 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 2 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5A, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5B, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Unchecked 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 7 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 2 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine