Compound Detail
CHEMBL189527
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Basic Information
| ChEMBL ID | CHEMBL189527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGKBTKDLBWSEFX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
1.81
ALogP
8
HBA
4
HBD
134.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.62 | 6.62 | 241.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 18.0 | nM | 7.75 | Inhibitory constant against human Carbonic anhydrase IX | 15905091 |
| Carbonic anhydrase 2 | Ki | = | 50.0 | nM | 7.3 | Inhibitory constant against human Carbonic anhydrase II | 15905091 |
| Carbonic anhydrase 1 | Ki | = | 241.0 | nM | 6.62 | Inhibitory constant against human Carbonic anhydrase I | 15905091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 1 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 2 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 9 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine