Compound Detail
CHEMBL3613777
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Basic Information
| ChEMBL ID | CHEMBL3613777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPKFBGPSWRSLEJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
0.94
ALogP
5
HBA
3
HBD
120.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.09 | 6.09 | 819.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 4.7 | nM | 8.33 | Inhibition of human recombinant full length carbonic anhydrase 2 preincubated fo... | 26276436 |
| Carbonic anhydrase 9 | Ki | = | 5.01 | nM | 8.3 | Inhibition of human recombinant full length carbonic anhydrase 9 preincubated fo... | 26276436 |
| Carbonic anhydrase 14 | Ki | = | 5.8 | nM | 8.24 | Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 1... | 26276436 |
| Carbonic anhydrase 1 | Ki | = | 8.5 | nM | 8.07 | Inhibition of human recombinant full length carbonic anhydrase 1 preincubated fo... | 26276436 |
| Carbonic anhydrase 7 | Ki | = | 819.0 | nM | 6.09 | Inhibition of human recombinant full length carbonic anhydrase 7 preincubated fo... | 26276436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26276436 | 10.1016/j.ejmech.2015.07.049 | Carbonic anhydrase 14 | 1 |
| 26276436 | 10.1016/j.ejmech.2015.07.049 | Carbonic anhydrase 9 | 1 |
| 26276436 | 10.1016/j.ejmech.2015.07.049 | Carbonic anhydrase 7 | 1 |
| 26276436 | 10.1016/j.ejmech.2015.07.049 | Carbonic anhydrase 2 | 1 |
| 26276436 | 10.1016/j.ejmech.2015.07.049 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine