Compound Detail
CHEMBL4113812
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CN1CCC[C@@H]1C(=O)N1CC[C@@H](OCCOc2ncc(-c3nc(C#N)nc4c3ccn4C)cc2C(F)(F)F)C1
Basic Information
| ChEMBL ID | CHEMBL4113812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIGANYAHXYWHIY-YLJYHZDGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
3.01
ALogP
9
HBA
0
HBD
109.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL4098 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.62 | nM | 9.21 | Inhibition Assay: First, spleen cells collected from C57BL/6 mice were seeded in... | - |
| Cathepsin S | IC50 | = | 2.4 | nM | 8.62 | Inhibition Assay: 5 μL of a human cathepsin S enzyme (R&D1183-CY-010) was added ... | - |
Data from ChEMBL 36 via Core Engine