Compound Detail
CHEMBL598298
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Cc1csc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)NC3(C#N)CC3)C(F)(F)F)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL598298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDTUWAYZIAVIOT-IRXDYDNUSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
4.99
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | Rattus norvegicus |
| F | 5.0 | % | Saimiri |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.3 | nM | 9.52 | Inhibition of humanized rabbit cathepsin K | 20061146 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Decrease in bone resorption assessed as corrected bone resorption measured as ra... | 20061146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Unchecked | 5 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Cathepsin K | 1 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Rattus norvegicus | 1 |
| 20061146 | 10.1016/j.bmcl.2009.12.083 | Saimiri | 1 |
Data from ChEMBL 36 via Core Engine