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Compound Detail

CHEMBL278395

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

Basic Information

ChEMBL ID CHEMBL278395
Phase Preclinical
Structure Type MOL
InChI Key KEFCIQSZJXXOLO-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
0.68
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.80
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 C9H12N2O3S
MW 228.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -2.04

Activity Summary

Ki 8 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.25 7.25 56.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.97 6.97 106.0 1
Unchecked
CHEMBL612545
 Ki 6.68 6.68 210.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.63 6.63 232.0 2
Carbonic anhydrase 4
CHEMBL281
 Ki 5.58 5.58 2630.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.71 4.71 19700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 56.0 nM 7.25 Inhibitory activity against human Carbonic anhydrase XII (hCA XII) 16168653
Carbonic anhydrase 9 Ki = 106.0 nM 6.97 Inhibitory activity against human Carbonic anhydrase IX (hCA IX) 16168653
Unchecked Ki = 210.0 nM 6.68 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 2 Ki = 232.0 nM 6.63 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 2 Ki = 232.0 nM 6.63 Inhibitory activity against human Carbonic anhydrase II (hCA II) 16168653
Carbonic anhydrase 4 Ki = 2630.0 nM 5.58 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 1 Ki = 19700.0 nM 4.71 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907
Carbonic anhydrase 1 Ki = 19700.0 nM 4.71 Inhibitory activity against human Carbonic anhydrase I (hCA I) 16168653

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
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

Data from ChEMBL 36 via Core Engine