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Compound Detail

CHEMBL25600

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NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25600
Phase Preclinical
Structure Type MOL
InChI Key XCGMCYYUHKUQTO-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
1.98
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.81
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 C13H13N3O3S
MW 291.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.60

Activity Summary

Ki 14 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.68 7.08 21.0 3
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.17 7.17 67.3 1
Carbonic anhydrase
CHEMBL6185
 Ki 7.14 7.14 73.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.62 5.8267 240.0 3
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 6.45 6.45 356.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 6.34 6.34 460.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.24 6.24 575.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.12 6.02 760.0 2
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 6.12 6.12 758.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 21.0 nM 7.68 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 12 Ki = 67.3 nM 7.17 Inhibition of tumor-associated human carbonic anhydrase 12 preincubated for 15 m... 21361354
Unchecked Ki = 69.0 nM 7.16 Inhibition of Cryptococcus neoformans Can2 expressed in Candida albicans RH1 pre... 23511020
Carbonic anhydrase Ki = 73.0 nM 7.14 Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... 23511020
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Beta-carbonic anhydrase 1 Ki = 356.0 nM 6.45 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv1... 21145236
Unchecked Ki = 395.0 nM 6.4 Inhibition of Candida albicans recombinant beta-carbonic anhydrase preincubated ... 21145236
Carbonic anhydrase 4 Ki = 460.0 nM 6.34 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 9 Ki = 575.0 nM 6.24 Inhibition of tumor-associated human carbonic anhydrase 9 preincubated for 15 mi... 21361354
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 758.0 nM 6.12 Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3... 21145236
Carbonic anhydrase 1 Ki = 760.0 nM 6.12 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 min by CO... 21361354
Carbonic anhydrase 1 Ki = 1200.0 nM 5.92 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 2 Ki = 3730.0 nM 5.43 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 21145236
Carbonic anhydrase 2 Ki = 3730.0 nM 5.43 Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 min by CO... 21361354

Literature References

PubMed DOI Target Context # Activities
14971907 10.1021/jm031057+ Unchecked 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
21145236 10.1016/j.bmcl.2010.11.064 Carbonic anhydrase 2 1
21145236 10.1016/j.bmcl.2010.11.064 Unchecked 1
21145236 10.1016/j.bmcl.2010.11.064 Beta-carbonic anhydrase 1 1
21145236 10.1016/j.bmcl.2010.11.064 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
21361354 10.1021/jm101541x Carbonic anhydrase 1 1
21361354 10.1021/jm101541x Carbonic anhydrase 2 1
21361354 10.1021/jm101541x Carbonic anhydrase 9 1
21361354 10.1021/jm101541x Carbonic anhydrase 12 1
23511020 10.1016/j.bmcl.2013.02.092 Carbonic anhydrase 1
23511020 10.1016/j.bmcl.2013.02.092 Unchecked 1

Data from ChEMBL 36 via Core Engine