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Compound Detail

CHEMBL2377778

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NS(=O)(=O)c1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377778
Phase Preclinical
Structure Type MOL
InChI Key CNFAHVNPEUHGNP-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.28
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.72
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 C19H14N2O4S
MW 366.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.10

Activity Summary

Ki 8 meas. best 8.96
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.96 8.165 1.1 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.34 7.655 4.6 2
Carbonic anhydrase 2
CHEMBL205
 Ki 8.28 7.885 5.3 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.84 6.615 142.9 2
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 1.1 nM 8.96 Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 9 Ki = 4.6 nM 8.34 Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 2 Ki = 5.3 nM 8.28 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 2 Ki = 32.7 nM 7.49 Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... 28789908
Carbonic anhydrase 12 Ki = 42.8 nM 7.37 Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase a... 28789908
Carbonic anhydrase 9 Ki = 107.9 nM 6.97 Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... 28789908
Carbonic anhydrase 1 Ki = 142.9 nM 6.84 Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... 28789908
Carbonic anhydrase 1 Ki = 404.0 nM 6.39 Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay 25442309
Prostaglandin G/H synthase 2 IC50 = 3000.0 nM 5.52 Inhibition of ovine COX2-mediated prostaglandin alpha production by enzyme immun... 23528298

Literature References

PubMed DOI Target Context # Activities
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
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
28789908 10.1016/j.bmc.2017.07.056 Carbonic anhydrase 1 1
28789908 10.1016/j.bmc.2017.07.056 Carbonic anhydrase 2 1
28789908 10.1016/j.bmc.2017.07.056 Carbonic anhydrase 9 1
28789908 10.1016/j.bmc.2017.07.056 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine