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Compound Detail

CHEMBL2047796

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NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047796
Phase Preclinical
Structure Type MOL
InChI Key XBROHMNXVHEVJW-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
1.91
ALogP
4
HBA
3
HBD
110.5
PSA (Ų)
0.80
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 C13H13N3O4S
MW 307.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.15

Activity Summary

Ki 8 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL6185
 Ki 8.02 8.02 9.6 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.0 8.0 10.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.8 7.8 16.0 1
Carbonic anhydrase
CHEMBL5337
 Ki 6.85 6.85 141.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.41 6.41 393.0 2
Unchecked
CHEMBL612545
 Ki 6.27 6.27 537.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.49 5.49 3240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase Ki = 9.6 nM 8.02 Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... 23511020
Carbonic anhydrase 12 Ki = 10.0 nM 8.0 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for ... 22721713
Carbonic anhydrase 9 Ki = 16.0 nM 7.8 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase Ki = 141.0 nM 6.85 Inhibition of recombinant full length Candida albicans NCE103 expressed in Esche... 23511020
Carbonic anhydrase 2 Ki = 393.0 nM 6.41 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase 2 Ki = 393.0 nM 6.41 Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flo... 23511020
Unchecked Ki = 537.0 nM 6.27 Inhibition of Cryptococcus neoformans Can2 expressed in Candida albicans RH1 pre... 23511020
Carbonic anhydrase 1 Ki = 3240.0 nM 5.49 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 1... 22721713

Literature References

PubMed DOI Target Context # Activities
23511020 10.1016/j.bmcl.2013.02.092 Carbonic anhydrase 2
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 1 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 2 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 9 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 12 1
22721713 10.1016/j.bmcl.2012.05.083 Unchecked 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 12 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 9 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 2 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 1 1
23511020 10.1016/j.bmcl.2013.02.092 Unchecked 1
23511020 10.1016/j.bmcl.2013.02.092 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine