Compound Detail
CHEMBL5200091
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CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(C)cc1
Basic Information
| ChEMBL ID | CHEMBL5200091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKUKDCQXEDELQE-NSFAQDIFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
4.79
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.81
Ki 1 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | Ki | = | 0.42 | nM | 9.38 | Binding affinity to recombinant Trypanosoma brucei rhodesiense rhodesain assesse... | 35859868 |
| Trypanosoma brucei brucei | EC50 | = | 1540.0 | nM | 5.81 | Antitrypanosomal activity against Trypanosoma brucei brucei incubated for 24 hrs... | 35859868 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859868 | 10.1021/acsmedchemlett.2c00084 | Rhodesain | 3 |
| 35859868 | 10.1021/acsmedchemlett.2c00084 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine