Compound Detail
CHEMBL4454883
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CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL4454883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLMPRXLRMUPHKM-KIWHWNASSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.95
ALogP
5
HBA
2
HBD
93.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.04 | 7.04 | 90.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 2.1 | nM | 8.68 | Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pasto... | 31714776 |
| Procathepsin L | Ki | = | 90.3 | nM | 7.04 | Inhibition of human Cathepsin L assessed as inhibition constant using Cbz-Phe-Ar... | 31714776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31714776 | 10.1021/acs.jmedchem.9b00908 | Rhodesain | 4 |
| 31714776 | 10.1021/acs.jmedchem.9b00908 | Procathepsin L | 3 |
Data from ChEMBL 36 via Core Engine