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Compound Detail

CHEMBL2377779

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NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377779
Phase Preclinical
Structure Type MOL
InChI Key MZZZNXUNTMXPRZ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.29
ALogP
4
HBA
1
HBD
97.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12N2O4S
MW 352.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

Ki 7 meas. best 9.0
IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 9.0 8.145 1.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.31 7.425 4.9 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.31 7.255 49.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.84 5.84 1439.5 1
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 1.0 nM 9.0 Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 9 Ki = 4.9 nM 8.31 Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 2 Ki = 49.0 nM 7.31 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay 25442309
Carbonic anhydrase 12 Ki = 51.7 nM 7.29 Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase a... 28789908
Carbonic anhydrase 2 Ki = 63.0 nM 7.2 Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... 28789908
Carbonic anhydrase 9 Ki = 286.9 nM 6.54 Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... 28789908
Carbonic anhydrase 1 Ki = 1439.5 nM 5.84 Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase as... 28789908
Prostaglandin G/H synthase 2 IC50 = 4000.0 nM 5.4 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