Compound Detail
CHEMBL4777335
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CC(C)(C)CC(=O)N[C@@H](CS(=O)(=O)N1CCN(c2ccccn2)CC1)C(=O)NC1(C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL4777335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJKOGFYCCHOYII-KRWDZBQOSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
0.63
ALogP
7
HBA
2
HBD
135.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.05
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 10.05 | 10.05 | 0.1 | 2 |
| Cathepsin S CHEMBL2954 | EC50 | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 0.09 | nM | 10.05 | Inhibition of recombinant human Cathepsin S expressed in baculovirus infected in... | 32880457 |
| Cathepsin S | Ki | = | 0.09 | nM | 10.05 | Inhibition of recombinant human cathepsin S using Z-VVR-AMC as substrate preincu... | 34928151 |
| Cathepsin S | EC50 | = | 580.0 | nM | 6.24 | Inhibition of Cathepsin S in human Raji cells assessed as increase in Lip10 accu... | 32880457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32880457 | 10.1021/acs.jmedchem.0c00949 | Unchecked | 3 |
| 32880457 | 10.1021/acs.jmedchem.0c00949 | Cathepsin S | 2 |
| 34928151 | 10.1021/acs.jmedchem.1c01803 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine