Compound Detail
CHEMBL1669438
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CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NCC#N
Basic Information
| ChEMBL ID | CHEMBL1669438 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSNWPNWQNZOJIT-SFTDATJTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.71
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
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 | 7.82 | 7.82 | 15.0 | 1 |
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 | 21232956 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Ratio of product of IC50 for rabbit bone resorption and IC50 for humanized rabbi... | 21232956 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21232956 | 10.1016/j.bmcl.2010.12.070 | Unchecked | 5 |
| 21232956 | 10.1016/j.bmcl.2010.12.070 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine