Compound Detail
CHEMBL4446278
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N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4446278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVDJHTZUKVHPER-ROUUACIJSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
466.3
MW (Da)
4.43
ALogP
3
HBA
2
HBD
64.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.82 | 6.82 | 151.0 | 2 |
| Procathepsin L CHEMBL3837 | Ki | 6.6 | 6.6 | 251.2 | 1 |
| Cruzipain CHEMBL3563 | Ki | 5.7 | 5.4 | 1995.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 151.0 | nM | 6.82 | Covalent reversible inhibition of Leishmania cysteine protease B using Z-Phe-Arg... | 32717373 |
| Unchecked | Ki | = | 151.36 | nM | 6.82 | Covalent reversible inhibition of Leishmania cysteine protease B using Z-Phe-Arg... | 32717373 |
| 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 | = | 1995.26 | nM | 5.7 | Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin... | 31561938 |
| Cruzipain | Ki | = | 7892.35 | nM | 5.1 | 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 |
| 32717373 | 10.1016/j.bmcl.2020.127439 | Unchecked | 2 |
| 32717373 | 10.1016/j.bmcl.2020.127439 | Cathepsin B | 2 |
| 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