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Compound Detail

CHEMBL23285

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CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23285
Phase Preclinical
Structure Type MOL
InChI Key KGBTVIQRHXYTRQ-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
1.32
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.84
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 C11H16N2O3S
MW 256.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.71

Activity Summary

Ki 12 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.02 7.02 96.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.87 6.87 136.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.64 6.2933 230.0 3
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.6 6.6 249.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.14 6.14 730.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 5.59 5.59 2550.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.23 4.87 5900.0 3
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.14 5.14 7200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 96.0 nM 7.02 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 9 Ki = 136.0 nM 6.87 Inhibitory activity against human Carbonic anhydrase IX (hCA IX) 16168653
Carbonic anhydrase 2 Ki = 230.0 nM 6.64 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 2 Ki = 230.0 nM 6.64 Inhibitory activity against human Carbonic anhydrase II (hCA II) 16168653
Carbonic anhydrase 12 Ki = 249.0 nM 6.6 Inhibitory activity against human Carbonic anhydrase XII (hCA XII) 16168653
Carbonic anhydrase 14 Ki = 730.0 nM 6.14 Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins... 21506569
Carbonic anhydrase 2 Ki = 2500.0 nM 5.6 Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 4 Ki = 2550.0 nM 5.59 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 1 Ki = 5900.0 nM 5.23 Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 7 Ki = 7200.0 nM 5.14 Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 1 Ki = 20600.0 nM 4.69 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 1 Ki = 20600.0 nM 4.69 Inhibitory activity against human Carbonic anhydrase I (hCA I) 16168653

Literature References

PubMed DOI Target Context # Activities
20420384 10.1021/jm100170w Mus musculus 29
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
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
21506569 10.1021/jm200209n Carbonic anhydrase 1 1
21506569 10.1021/jm200209n Carbonic anhydrase 2 1
21506569 10.1021/jm200209n Carbonic anhydrase 7 1
21506569 10.1021/jm200209n Carbonic anhydrase 14 1
21506569 10.1021/jm200209n Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine