Compound Detail
CHEMBL172215
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Basic Information
| ChEMBL ID | CHEMBL172215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFFBTRPNKKXQCZ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
211.2
MW (Da)
-0.64
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.7
Ki 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1020.0 | nM | 5.99 | Inhibition of human CA2 by carbon dioxide hydration | 16759092 |
| Carbonic anhydrase 2 | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to human CA2 by ThermoFluor assay | 16759092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3572976 | 10.1021/jm00388a023 | Mus musculus | 10 |
| 16759092 | 10.1021/jm058279n | Carbonic anhydrase 2 | 2 |
Data from ChEMBL 36 via Core Engine