Compound Detail
CHEMBL249495
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CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL249495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJJJUBXJMQFNNM-VXKWHMMOSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.54
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.52 | 9.52 | 0.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 6.58 | 6.58 | 265.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 6.34 | 6.34 | 456.0 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.11 | 5.11 | 7740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.0 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human cathepsin K | 17590332 |
| Cathepsin K | IC50 | = | 0.3 | nM | 9.52 | Inhibition of humanized rabbit cathepsin K | 21232956 |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Ratio of product of IC50 for rabbit bone resorption and IC50 for humanized rabbi... | 21232956 |
| Cathepsin S | IC50 | = | 265.0 | nM | 6.58 | Inhibition of human cathepsin S | 17590332 |
| Procathepsin L | IC50 | = | 456.0 | nM | 6.34 | Inhibition of human cathepsin L | 17590332 |
| Cathepsin B | IC50 | = | 7740.0 | nM | 5.11 | Inhibition of human cathepsin B | 17590332 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21232956 | 10.1016/j.bmcl.2010.12.070 | Unchecked | 5 |
| 21232956 | 10.1016/j.bmcl.2010.12.070 | No relevant target | 3 |
| 21232956 | 10.1016/j.bmcl.2010.12.070 | Rattus norvegicus | 2 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin S | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin K | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Cathepsin B | 1 |
| 17590332 | 10.1016/j.bmcl.2007.06.023 | Procathepsin L | 1 |
| 21232956 | 10.1016/j.bmcl.2010.12.070 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine