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Compound Detail

CHEMBL23559

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NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23559
Phase Preclinical
Structure Type MOL
InChI Key VGYAUYNBRQPION-UHFFFAOYSA-N
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
1.59
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.89
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 C13H12N2O3S
MW 276.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.69

Activity Summary

Ki 9 meas. best 7.77
IC50 3 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.77 7.77 17.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.68 7.68 21.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.43 7.43 37.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.14 7.14 73.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 6.75 6.75 176.0 1
Intestinal-type alkaline phosphatase
CHEMBL5695
 IC50 5.52 5.52 3050.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.48 5.48 3300.0 2
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7500.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL2406894
 Ki 4.78 4.78 16610.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL2406894
 IC50 4.15 4.15 70100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.0 nM 7.77 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 12 Ki = 21.0 nM 7.68 Inhibitory activity against human Carbonic anhydrase XII (hCA XII) 16168653
Carbonic anhydrase 2 Ki = 37.0 nM 7.43 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 2 Ki = 37.0 nM 7.43 Inhibitory activity against human Carbonic anhydrase II (hCA II) 16168653
Carbonic anhydrase 9 Ki = 73.0 nM 7.14 Inhibitory activity against human Carbonic anhydrase IX (hCA IX) 16168653
Carbonic anhydrase 4 Ki = 176.0 nM 6.75 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Intestinal-type alkaline phosphatase IC50 = 3050.0 nM 5.52 Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminesce... 25865133
Carbonic anhydrase 1 Ki = 3300.0 nM 5.48 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 1 Ki = 3300.0 nM 5.48 Inhibitory activity against human Carbonic anhydrase I (hCA I) 16168653
Unchecked IC50 = 7500.0 nM 5.12 Inhibition of bacterial ImiS expressed in Escherichia coli BL21 (DE3) using imip... 33479632
Alkaline phosphatase, tissue-nonspecific isozyme Ki = 16610.0 nM 4.78 Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star che... 25865133
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 70100.0 nM 4.15 Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star che... 25865133

Literature References

PubMed DOI Target Context # Activities
33479632 10.1039/c9md00455f Unchecked 6
14971907 10.1021/jm031057+ Unchecked 2
25865133 10.1016/j.bmc.2015.03.054 Alkaline phosphatase, tissue-nonspecific isozyme 2
14971907 10.1021/jm031057+ Carbonic anhydrase 1 1
14971907 10.1021/jm031057+ Carbonic anhydrase 2 1
14971907 10.1021/jm031057+ Carbonic anhydrase 4 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 1 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 2 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 9 1
16168653 10.1016/j.bmcl.2005.08.048 Carbonic anhydrase 12 1
25865133 10.1016/j.bmc.2015.03.054 Intestinal-type alkaline phosphatase 1
25865133 10.1016/j.bmc.2015.03.054 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine