Compound Detail
CHEMBL234367
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CCCC[C@H](NC(=O)O[C@H](Cn1ccc(-c2ccc(C(F)(F)F)cc2)n1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
Basic Information
| ChEMBL ID | CHEMBL234367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFPHFQIUODNJRD-LEWJYISDSA-N |
6
Targets
10
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
5.20
ALogP
7
HBA
3
HBD
131.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 10.14 | 8.64 | 0.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.11 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 9.6 | % | Rattus norvegicus |
| F | 42.0 | % | Rattus norvegicus |
| T1/2 | 1.517 | hr | Rattus norvegicus |
| T1/2 | 5.333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.07244 | nM | 10.14 | Inhibition of human cathepsin K | 19962796 |
| Unchecked | IC50 | = | 8.7 | nM | 8.06 | Inhibition of human recombinant cathepsin L | 17157021 |
| Cathepsin K | IC50 | = | 72.0 | nM | 7.14 | Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin K in fluorescence... | 15982880 |
| Cathepsin L2 | IC50 | = | 170.0 | nM | 6.77 | Inhibition of 2 lM Cbz-Phe-Arg-AMC binding to human cathepsin V activity in fluo... | 15982880 |
| Cathepsin S | IC50 | = | 210.0 | nM | 6.68 | Inhibition of 10 lM Cbz-Val-Val-Arg-AMC binding to human cathepsin S in fluoresc... | 15982880 |
| Procathepsin L | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of 5 lM Cbz-Phe-Arg-AMC bindign to human cathepsin L activity in fluo... | 15982880 |
| Cathepsin B | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of 10 lM Cbz-Phe-Arg-AMC binding to human cathepsin B activity in flu... | 15982880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15982880 | 10.1016/j.bmcl.2005.05.062 | ADMET | 5 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Rattus norvegicus | 4 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin K | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin B | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Procathepsin L | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin S | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | Cathepsin L2 | 1 |
| 15982880 | 10.1016/j.bmcl.2005.05.062 | No relevant target | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin K | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin B | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Unchecked | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | No relevant target | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | Cathepsin S | 1 |
| 17157021 | 10.1016/j.bmcl.2006.10.102 | MDCK | 1 |
| 19962796 | 10.1016/j.ejmech.2009.11.010 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine