Compound Detail
CHEMBL3613775
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Basic Information
| ChEMBL ID | CHEMBL3613775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMFITWUAMUVHJD-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
0.72
ALogP
5
HBA
4
HBD
129.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.62
IC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.95 | 7.95 | 11.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Polymerase acidic protein CHEMBL3621021 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 2.4 | nM | 8.62 | Inhibition of human recombinant full length carbonic anhydrase 7 preincubated fo... | 26276436 |
| Carbonic anhydrase 2 | Ki | = | 11.2 | nM | 7.95 | Inhibition of human recombinant full length carbonic anhydrase 2 preincubated fo... | 26276436 |
| Carbonic anhydrase 9 | Ki | = | 17.0 | nM | 7.77 | Inhibition of human recombinant full length carbonic anhydrase 9 preincubated fo... | 26276436 |
| Carbonic anhydrase 1 | Ki | = | 31.0 | nM | 7.51 | Inhibition of human recombinant full length carbonic anhydrase 1 preincubated fo... | 26276436 |
| Carbonic anhydrase 14 | Ki | = | 58.0 | nM | 7.24 | Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 1... | 26276436 |
| Polymerase acidic protein | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of recombinant Influenza A virus (A/X-31(H3N2)) N-terminal 6xHis-tagg... | 30082105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30082105 | 10.1016/j.bmc.2018.07.046 | Polymerase acidic protein | 2 |
| 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