Compound Detail
CHEMBL5176432
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CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1c(F)cccc1F
Basic Information
| ChEMBL ID | CHEMBL5176432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGPRNVYMQVIGRF-SDQZRDCKSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.96
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.5
Ki 1 meas. best 8.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 8.95 | 8.95 | 1.1 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 1.13 | nM | 8.95 | Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assesse... | 35859868 |
| Trypanosoma brucei brucei | EC50 | = | 3200.0 | nM | 5.5 | Antitrypanosomal activity against Trypanosoma brucei brucei incubated for 24 hrs... | 35859868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859868 | 10.1021/acsmedchemlett.2c00084 | Rhodesain | 4 |
| 35859868 | 10.1021/acsmedchemlett.2c00084 | Trypanosoma brucei brucei | 1 |
| 35859868 | 10.1021/acsmedchemlett.2c00084 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine