Compound Detail
CHEMBL3613781
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Basic Information
| ChEMBL ID | CHEMBL3613781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJELURSUJAZKKO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
1.94
ALogP
4
HBA
1
HBD
89.7
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.73 | 7.73 | 18.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.7 | nM | 8.24 | Inhibition of human recombinant full length carbonic anhydrase 2 preincubated fo... | 26276436 |
| Carbonic anhydrase 9 | Ki | = | 6.5 | nM | 8.19 | Inhibition of human recombinant full length carbonic anhydrase 9 preincubated fo... | 26276436 |
| Carbonic anhydrase 14 | Ki | = | 7.9 | nM | 8.1 | Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 1... | 26276436 |
| Carbonic anhydrase 1 | Ki | = | 18.5 | nM | 7.73 | Inhibition of human recombinant full length carbonic anhydrase 1 preincubated fo... | 26276436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26276436 | 10.1016/j.ejmech.2015.07.049 | Unchecked | 1 |
| 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