Compound Detail
CHEMBL2164670
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COc1ccccc1C(C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2164670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBPPTMDMNMVDMW-PSJAQFSKSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
3.67
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 127.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated ... | 22742641 |
| Cathepsin S | IC50 | = | 76.0 | nM | 7.12 | Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated ... | 22742641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22742641 | 10.1021/jm3007257 | Cathepsin S | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin K | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine