Compound Detail
CHEMBL5203617
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COc1cccc(-n2cc(-c3ccc(N4CCS(=O)(=O)CC4)cc3)c([C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL5203617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRTVYUWXXPWHDE-KAYWLYCHSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
4.23
ALogP
8
HBA
1
HBD
117.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 244.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human Cathepsin K | 35944849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35944849 | 10.1016/j.bmcl.2022.128927 | Cathepsin K | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | Unchecked | 1 |
| 35944849 | 10.1016/j.bmcl.2022.128927 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine