Compound Detail
CHEMBL187947
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NS(=O)(=O)c1ccc(/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)c(I)c1
Basic Information
| ChEMBL ID | CHEMBL187947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQBNOTUAGXTHEX-YNFMAFFXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
687.5
MW (Da)
4.90
ALogP
7
HBA
5
HBD
171.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.97 | 5.97 | 1070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 31.0 | nM | 7.51 | Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration metho... | 16033263 |
| Carbonic anhydrase 2 | Ki | = | 40.0 | nM | 7.4 | Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration met... | 16033263 |
| Carbonic anhydrase 1 | Ki | = | 1070.0 | nM | 5.97 | Inhibition constant against human (cloned) isozyme (hCA I) by the CO2 hydration ... | 16033263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033263 | 10.1021/jm0501073 | Carbonic anhydrase 1 | 1 |
| 16033263 | 10.1021/jm0501073 | Carbonic anhydrase 2 | 1 |
| 16033263 | 10.1021/jm0501073 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine