Compound Detail
CHEMBL4776584
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Basic Information
| ChEMBL ID | CHEMBL4776584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBQBYHCMVFDVDD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
368.6
MW (Da)
2.20
ALogP
6
HBA
0
HBD
94.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.8 | 7.5867 | 16.0 | 3 |
| Leishmania donovani CHEMBL367 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7060.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.51 | ml/hr | Mus musculus |
| Cmax | 2010.31 | nM | Mus musculus |
| T1/2 | 0.6667 | hr | Mus musculus |
| T1/2 | 7.7 | hr | Mus musculus |
| Tmax | 5.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 16.0 | nM | 7.8 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei... | 32795774 |
| Trypanosoma brucei brucei | EC50 | = | 17.0 | nM | 7.77 | Antitrypanosomal activity against bloodstream form Trypanosoma brucei brucei AnT... | 32795774 |
| Trypanosoma brucei brucei | EC50 | = | 65.0 | nM | 7.19 | Antitrypanosomal activity against blood stream form of wild type Trypanosoma bru... | 32795774 |
| Leishmania donovani | EC50 | = | 5700.0 | nM | 5.24 | Antileishmanial activity against Leishmania donovani MHOM/IN/00/DEVI promastigot... | 32795774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32795774 | 10.1016/j.ejmech.2020.112668 | ADMET | 13 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Unchecked | 4 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Trypanosoma brucei brucei | 4 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | No relevant target | 3 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | HepG2 | 2 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Leishmania donovani | 1 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Leishmania infantum | 1 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | Albumin | 1 |
| 32795774 | 10.1016/j.ejmech.2020.112668 | CHO-K1 | 1 |
Data from ChEMBL 36 via Core Engine