Compound Detail
CHEMBL3392098
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CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3392098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSUDGIUWJOYCMK-PWPQHRGPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
631.9
MW (Da)
2.46
ALogP
6
HBA
6
HBD
165.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL4106 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | Ki | = | 1.0 | nM | 9.0 | Inhibition of cathepsin D. | 3783611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3783611 | 10.1021/jm00162a015 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine