Compound Detail
CHEMBL5401219
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Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)N[C@H](C#N)COCc2cn(CC(=O)O)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL5401219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJXQQLBVHDCMGM-IRLDBZIGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
1.38
ALogP
8
HBA
3
HBD
159.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 6.72 | 6.72 | 191.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 6.28 | 6.28 | 520.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.79 | 5.79 | 1610.0 | 1 |
| Cathepsin K CHEMBL268 | Ki | 4.72 | 4.72 | 19100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 191.0 | nM | 6.72 | Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20... | 36867428 |
| Procathepsin L | Ki | = | 520.0 | nM | 6.28 | Inhibition of human cathepsin L using Z-FR-AMC as substrate preincubated for 20 ... | 36867428 |
| Cathepsin B | Ki | = | 1610.0 | nM | 5.79 | Inhibition of human cathepsin B using Z-RR-AMC as substrate assessed as inhibiti... | 36867428 |
| Cathepsin K | Ki | = | 19100.0 | nM | 4.72 | Inhibition of human cathepsin K using Z-LR-AMC as substrate preincubated for 20 ... | 36867428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36867428 | 10.1021/acs.jmedchem.2c01360 | Cathepsin B | 1 |
| 36867428 | 10.1021/acs.jmedchem.2c01360 | Cathepsin S | 1 |
| 36867428 | 10.1021/acs.jmedchem.2c01360 | Procathepsin L | 1 |
| 36867428 | 10.1021/acs.jmedchem.2c01360 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine