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Compound Detail

CHEMBL2377773

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NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377773
Phase Preclinical
Structure Type MOL
InChI Key ODIGCXXQQQBPBI-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
1.04
ALogP
6
HBA
1
HBD
140.7
PSA (Ų)
0.50
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 C14H9N3O6S
MW 347.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.73

Activity Summary

Ki 8 meas. best 8.37
IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.37 8.37 4.3 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.05 7.045 90.0 2
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 6.52 6.52 300.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.5 6.5 318.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.06 5.06 8654.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 4.3 nM 8.37 Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration... 24513184
Carbonic anhydrase 2 Ki = 4.3 nM 8.37 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 12 Ki = 90.0 nM 7.05 Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... 24513184
Carbonic anhydrase 12 Ki = 90.5 nM 7.04 Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay 25442309
Prostaglandin G/H synthase 2 IC50 = 300.0 nM 6.52 Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immun... 23528298
Carbonic anhydrase 1 Ki = 318.0 nM 6.5 Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration... 24513184
Carbonic anhydrase 1 Ki = 318.0 nM 6.5 Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 9 Ki = 8654.0 nM 5.06 Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydra... 24513184
Carbonic anhydrase 9 Ki = 8654.0 nM 5.06 Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay 25442309

Literature References

PubMed DOI Target Context # Activities
24513184 10.1016/j.bmc.2014.01.031 Unchecked 2
23528298 10.1016/j.bmcl.2013.02.107 Rattus norvegicus 1
23528298 10.1016/j.bmcl.2013.02.107 Unchecked 1
23528298 10.1016/j.bmcl.2013.02.107 Prostaglandin G/H synthase 2 1
23528298 10.1016/j.bmcl.2013.02.107 Prostaglandin G/H synthase 1 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 12 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 9 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 2 1
24513184 10.1016/j.bmc.2014.01.031 Carbonic anhydrase 1 1
25442309 10.1016/j.bmcl.2014.09.076 Carbonic anhydrase 1 1
25442309 10.1016/j.bmcl.2014.09.076 Carbonic anhydrase 2 1
25442309 10.1016/j.bmcl.2014.09.076 Carbonic anhydrase 9 1
25442309 10.1016/j.bmcl.2014.09.076 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine