Compound Detail
CHEMBL1669436
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CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL1669436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUVSWVNKOKQLPD-VXKWHMMOSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
4.24
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 0.8 | nM | 9.1 | Inhibition of humanized rabbit cathepsin K | 21232956 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Ratio of product of IC50 for rabbit bone resorption and IC50 for humanized rabbi... | 21232956 |
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 |
| 21232956 | 10.1016/j.bmcl.2010.12.070 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine