Compound Detail
CHEMBL360604
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NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N\c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL360604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQXLDTMLIZQSJA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
730.8
MW (Da)
5.12
ALogP
9
HBA
6
HBD
218.5
PSA (Ų)
0.05
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 20.0 | nM | 7.7 | Inhibition constant against human cloned isozyme (hCA IX) by CO2 hydration metho... | 16033263 |
| Carbonic anhydrase 2 | Ki | = | 34.0 | nM | 7.47 | Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration met... | 16033263 |
| Carbonic anhydrase 1 | Ki | = | 630.0 | nM | 6.2 | 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