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Compound Detail

CHEMBL2377772

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NS(=O)(=O)c1ccc(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377772
Phase Preclinical
Structure Type MOL
InChI Key TYCSMGJLSZYOCY-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
1.04
ALogP
6
HBA
1
HBD
140.7
PSA (Ų)
0.49
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 C15H11N3O6S
MW 361.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.64

Activity Summary

Ki 8 meas. best 6.92
IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 7.0 7.0 100.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.92 6.92 119.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.62 6.62 238.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.39 6.39 403.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.05 5.05 8837.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 100.0 nM 7.0 Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immun... 23528298
Carbonic anhydrase 12 Ki = 119.0 nM 6.92 Inhibition of human transmembrane carbonic anhydrase 12 by stopped-flow CO2 hydr... 24513184
Carbonic anhydrase 12 Ki = 119.0 nM 6.92 Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 2 Ki = 238.0 nM 6.62 Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydration... 24513184
Carbonic anhydrase 2 Ki = 238.0 nM 6.62 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 1 Ki = 403.0 nM 6.39 Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydration... 24513184
Carbonic anhydrase 1 Ki = 403.0 nM 6.39 Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 9 Ki = 8837.0 nM 5.05 Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydra... 24513184
Carbonic anhydrase 9 Ki = 8837.0 nM 5.05 Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay 25442309

Literature References

PubMed DOI Target Context # Activities
23528298 10.1016/j.bmcl.2013.02.107 Prostaglandin G/H synthase 2 2
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 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