Compound Detail
CHEMBL4586752
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N#C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N[C@@H](c1ccccc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4586752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWDVJUYPASCVGI-SGNDLWITSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
4.74
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 6.2 | 6.2 | 631.0 | 1 |
| Cruzipain CHEMBL3563 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 630.96 | nM | 6.2 | Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcouma... | 31561938 |
| Cruzipain | Ki | = | 2511.89 | nM | 5.6 | Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin... | 31561938 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31561938 | 10.1016/j.bmc.2019.115083 | Cruzipain | 1 |
| 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