Compound Detail
CHEMBL194914
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N#CCNC(=O)C1(NC(c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1
Basic Information
| ChEMBL ID | CHEMBL194914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWTADDUGYRQSQU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.30
ALogP
5
HBA
3
HBD
80.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against cathepsin K using humanized rabbit enzyme | 16154747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Cathepsin K | 1 |
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Cathepsin B | 1 |
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Procathepsin L | 1 |
| 16154747 | 10.1016/j.bmcl.2005.07.071 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine