Compound Detail
CHEMBL4445398
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Basic Information
| ChEMBL ID | CHEMBL4445398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCOGYLIWFVVFEM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
3.45
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.16 | 4.16 | 69700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 8200.0 | nM | 5.09 | Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye-b... | 31394463 |
| Carbonic anhydrase 1 | Ki | = | 69700.0 | nM | 4.16 | Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-b... | 31394463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 1 | 1 |
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 2 | 1 |
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 9 | 1 |
| 31394463 | 10.1016/j.ejmech.2019.111573 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine