Compound Detail
CHEMBL3785856
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Basic Information
| ChEMBL ID | CHEMBL3785856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUMAYTSFYCTSLG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
345.2
MW (Da)
2.53
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1140.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 14800.0 | ng.hr.mL-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5213.92 | nM | Mus musculus |
| F | 52.0 | % | Mus musculus |
| T1/2 | 3.2 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 5.0 | nM | 8.3 | Antileishmanial activity against amastigote stage of Leishmania donovani infecte... | 26901446 |
| Leishmania infantum | IC50 | = | 150.0 | nM | 6.82 | Antileishmanial activity against amastigote stage of Leishmania infantum infecte... | 26901446 |
| Trypanosoma cruzi | IC50 | = | 1500.0 | nM | 5.82 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 26901446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Mus musculus | 9 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Leishmania donovani | 3 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Mycobacterium tuberculosis | 2 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | ADMET | 2 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Leishmania infantum | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Trypanosoma cruzi | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Trypanosoma brucei | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | MRC5 | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | No relevant target | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine