Compound Detail
CHEMBL198848
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CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1
Basic Information
| ChEMBL ID | CHEMBL198848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPPAJAHIIRKXDZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
3.67
ALogP
6
HBA
2
HBD
77.6
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL4098 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 33000.0 | nM | 4.48 | Inhibitory activity against mouse cathepsin S | 16302795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302795 | 10.1021/jm0504961 | No relevant target | 2 |
| 16302795 | 10.1021/jm0504961 | Cathepsin S | 2 |
| 16302795 | 10.1021/jm0504961 | A20 | 1 |
Data from ChEMBL 36 via Core Engine