Compound Detail
CHEMBL3608846
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Basic Information
| ChEMBL ID | CHEMBL3608846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMBWFCMEEHOGSZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
359.3
MW (Da)
2.78
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1250.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 15700.0 | ng.hr.mL-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4175.25 | nM | Mus musculus |
| F | 50.0 | % | Mus musculus |
| T1/2 | 2.0 | 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 | = | 460.0 | nM | 6.34 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Leishmania infantum | IC50 | = | 4000.0 | nM | 5.4 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Mus musculus | 9 |
| 26253632 | 10.1016/j.bmcl.2015.07.084 | Mycobacterium tuberculosis | 3 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Mycobacterium tuberculosis | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Liver | 2 |
| 26253632 | 10.1016/j.bmcl.2015.07.084 | Vero | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania infantum | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma cruzi | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | MRC5 | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | No relevant target | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine