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Compound Detail

CHEMBL2047808

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NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047808
Phase Preclinical
Structure Type MOL
InChI Key YSKYPWKIZVHERB-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
1.82
ALogP
6
HBA
3
HBD
153.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N4O6S
MW 352.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.36

Activity Summary

Ki 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.4 8.4 4.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.22 8.22 6.0 2
Carbonic anhydrase
CHEMBL6185
 Ki 8.19 8.19 6.4 1
Unchecked
CHEMBL612545
 Ki 7.06 7.06 87.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 6.97 6.97 106.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.35 6.35 450.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.91 5.91 1230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 4.0 nM 8.4 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for ... 22721713
Carbonic anhydrase 12 Ki = 4.0 nM 8.4 Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by s... 22621623
Carbonic anhydrase 9 Ki = 6.0 nM 8.22 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase 9 Ki = 6.0 nM 8.22 Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by st... 22621623
Carbonic anhydrase Ki = 6.4 nM 8.19 Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... 23511020
Unchecked Ki = 87.0 nM 7.06 Inhibition of Cryptococcus neoformans Can2 expressed in Candida albicans RH1 pre... 23511020
Carbonic anhydrase Ki = 106.0 nM 6.97 Inhibition of recombinant full length Candida albicans NCE103 expressed in Esche... 23511020
Carbonic anhydrase 2 Ki = 450.0 nM 6.35 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase 2 Ki = 450.0 nM 6.35 Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stoppe... 22621623
Carbonic anhydrase 1 Ki = 1230.0 nM 5.91 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase 1 Ki = 1230.0 nM 5.91 Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stoppe... 22621623

Literature References

PubMed DOI Target Context # Activities
22721713 10.1016/j.bmcl.2012.05.083 MCF7 3
23511020 10.1016/j.bmcl.2013.02.092 Carbonic anhydrase 2
22621623 10.1021/jm300529u MDA-MB-231 2
22621623 10.1021/jm300529u Carbonic anhydrase 1 1
23511020 10.1016/j.bmcl.2013.02.092 Unchecked 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 2 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 9 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 12 1
22621623 10.1021/jm300529u Unchecked 1
22621623 10.1021/jm300529u Carbonic anhydrase 12 1
22621623 10.1021/jm300529u Carbonic anhydrase 9 1
22621623 10.1021/jm300529u Carbonic anhydrase 2 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 1 1
22721713 10.1016/j.bmcl.2012.05.083 MDA-MB-361 1
22721713 10.1016/j.bmcl.2012.05.083 ZR-75-1 1
22721713 10.1016/j.bmcl.2012.05.083 MCF-10A 1
22721713 10.1016/j.bmcl.2012.05.083 SK-BR-3 1
22721713 10.1016/j.bmcl.2012.05.083 Unchecked 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 12 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine