Compound Detail
CHEMBL5079476
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CC(C)C(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5079476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIMJVJUPEWSAGK-ZDNIZFJCSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.20
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2667 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 4000.0 | nM | 5.4 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 34288674 |
| Trypanosoma cruzi | EC50 | = | 10000.0 | nM | 5.0 | Antitrypanosomal activity against Trypanosoma cruzi infected in mouse C2C12 cell... | 34288674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Cruzipain | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Trypanosoma brucei brucei | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Trypanosoma cruzi | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | C2C12 | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine