Compound Detail
CHEMBL2164679
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
Basic Information
| ChEMBL ID | CHEMBL2164679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPGSGMKMVPXXPU-FVQBIDKESA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
3.03
ALogP
3
HBA
2
HBD
89.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.79 | 7.79 | 16.2 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.35 | 4.35 | 44900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 250.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 12.0 | 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 | = | 16.2 | nM | 7.79 | Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated ... | 22742641 |
| Cathepsin B | IC50 | = | 44900.0 | nM | 4.35 | Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated ... | 22742641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742641 | 10.1021/jm3007257 | Liver microsomes | 2 |
| 22742641 | 10.1021/jm3007257 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22742641 | 10.1021/jm3007257 | Cathepsin B | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin S | 1 |
| 22742641 | 10.1021/jm3007257 | Procathepsin L | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine