Compound Detail
CHEMBL168910
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL168910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPXNBNIEJPRECR-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
222.3
MW (Da)
1.46
ALogP
2
HBA
2
HBD
72.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.44 | 7.44 | 36.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.41 | 7.41 | 39.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.52 | 4.47 | 30000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 36.0 | nM | 7.44 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II... | 12617903 |
| Carbonic anhydrase 2 | Ki | = | 36.0 | nM | 7.44 | Inhibitory constant against human Carbonic anhydrase II | 15837324 |
| Carbonic anhydrase 1 | Ki | = | 39.0 | nM | 7.41 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I),... | 12617903 |
| Carbonic anhydrase 1 | Ki | = | 39.0 | nM | 7.41 | Inhibitory constant against human Carbonic anhydrase I | 15837324 |
| Unchecked | Ki | = | 30000.0 | nM | 4.52 | Inhibitory constant against human tumor Carbonic anhydrases IX or XII | 15837324 |
| Unchecked | Ki | = | 38000.0 | nM | 4.42 | Inhibitory constant against human tumor Carbonic anhydrases IX or XII | 15837324 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837324 | 10.1016/j.bmcl.2005.02.091 | Unchecked | 2 |
| 12617903 | 10.1016/s0960-894x(03)00028-3 | Carbonic anhydrase 1 | 1 |
| 12617903 | 10.1016/s0960-894x(03)00028-3 | Carbonic anhydrase 2 | 1 |
| 15837324 | 10.1016/j.bmcl.2005.02.091 | Carbonic anhydrase 1 | 1 |
| 15837324 | 10.1016/j.bmcl.2005.02.091 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine