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Compound Detail

CHEMBL14182

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Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14182
Phase Preclinical
Structure Type MOL
InChI Key BYERREGDQUCYJP-UHFFFAOYSA-N
4
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
0.72
ALogP
5
HBA
3
HBD
132.3
PSA (Ų)
0.71
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 C12H13N3O4S2
MW 327.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.78

Activity Summary

Ki 17 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.05 7.9175 9.0 4
Carbonic anhydrase 1
CHEMBL261
 Ki 7.36 7.275 44.0 4
Carbonic anhydrase 4
CHEMBL281
 Ki 7.28 7.28 53.0 3
Unchecked
CHEMBL612545
 Ki 7.18 6.93 66.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 30.0 nM 7.52 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Carbonic anhydrase 1 Ki = 44.0 nM 7.36 Inhibitory activity against human carbonic anhydrase I (CA1) 10649985
Carbonic anhydrase 1 Ki = 44.0 nM 7.36 Inhibition of human carbonic anhydrase I (CAI) 10843231
Carbonic anhydrase 1 Ki = 44.0 nM 7.36 Inhibitory activity against human recombinant carbonic anhydrase I (CA1) 10479300
Carbonic anhydrase 4 Ki = 53.0 nM 7.28 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10649985
Carbonic anhydrase 4 Ki = 53.0 nM 7.28 Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes 10843231
Carbonic anhydrase 4 Ki = 53.0 nM 7.28 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10479300
Unchecked Ki = 66.4 nM 7.18 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonic anhydrase 1 Ki = 95.0 nM 7.02 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 22883029
Unchecked Ki = 207.0 nM 6.68 Inhibition of Helicobacter pylori recombinant alpha carbonic anhydrase preincuba... 22883029

Literature References

PubMed DOI Target Context # Activities
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
10649985 10.1021/jm990479+ Carbonic anhydrase 1 1
10649985 10.1021/jm990479+ Carbonic anhydrase 2 1
10649985 10.1021/jm990479+ Carbonic anhydrase 4 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 1 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 2 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 4 1
10479300 10.1021/jm9901879 Carbonic anhydrase 1 1
10479300 10.1021/jm9901879 Carbonic anhydrase 2 1
10479300 10.1021/jm9901879 Carbonic anhydrase 4 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 1 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 2 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 4 1
20443227 10.1016/j.bmcl.2010.03.104 Carbonic anhydrase 2 1
22883029 10.1016/j.bmc.2012.07.024 Carbonic anhydrase 1 1
22883029 10.1016/j.bmc.2012.07.024 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine