Compound Detail
CHEMBL1817672
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Basic Information
| ChEMBL ID | CHEMBL1817672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTDXINULRDONTE-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
-0.82
ALogP
7
HBA
2
HBD
131.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.87 | 7.87 | 13.5 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.07 | 7.07 | 86.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 7.8 | nM | 8.11 | Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated f... | 21820216 |
| Carbonic anhydrase 9 | Ki | = | 13.5 | nM | 7.87 | Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated fo... | 21820216 |
| Carbonic anhydrase 14 | Ki | = | 86.1 | nM | 7.07 | Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15... | 21820216 |
| Carbonic anhydrase 2 | Ki | = | 90.0 | nM | 7.05 | Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stop... | 21820216 |
| Carbonic anhydrase 1 | Ki | = | 89.0 | nM | 7.05 | Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stop... | 21820216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21820216 | 10.1016/j.ejmech.2011.07.011 | Carbonic anhydrase 12 | 1 |
| 21820216 | 10.1016/j.ejmech.2011.07.011 | Carbonic anhydrase 9 | 1 |
| 21820216 | 10.1016/j.ejmech.2011.07.011 | Carbonic anhydrase 2 | 1 |
| 21820216 | 10.1016/j.ejmech.2011.07.011 | Carbonic anhydrase 1 | 1 |
| 21820216 | 10.1016/j.ejmech.2011.07.011 | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine