Compound Detail
CHEMBL4455305
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CC(C)C[C@H](N[C@H](c1ccccc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4455305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLOWARUQPQJIBI-PCCBWWKXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
4.55
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Cruzipain CHEMBL3563 | Ki | 6.4 | 5.775 | 398.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 251.19 | nM | 6.6 | Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcouma... | 31561938 |
| Cruzipain | Ki | = | 398.11 | nM | 6.4 | Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin... | 31561938 |
| Cruzipain | Ki | = | 7151.94 | nM | 5.15 | Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-P... | 31561938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31561938 | 10.1016/j.bmc.2019.115083 | Cruzipain | 3 |
| 31561938 | 10.1016/j.bmc.2019.115083 | Procathepsin L | 1 |
| 31561938 | 10.1016/j.bmc.2019.115083 | No relevant target | 1 |
| 31561938 | 10.1016/j.bmc.2019.115083 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine