Compound Detail
CHEMBL4515535
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N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N[C@H](c2ccccc2)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4515535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNJSOOXYHVOLCF-VQTJNVASSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
4.14
ALogP
3
HBA
3
HBD
80.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.94
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 1000.0 | nM | 6.0 | Inhibition of Cathepsin L (unknown origin) using Z-Phe-Arg-7-amido-4-methylcouma... | 31561938 |
| Trypanosoma cruzi | EC50 | = | 11500.0 | nM | 4.94 | Antitrypanosomal activity against Trypanosoma cruzi Y strain amastigotes infecte... | 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 | Trypanosoma cruzi | 1 |
| 31561938 | 10.1016/j.bmc.2019.115083 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine