Compound Detail
CHEMBL4090381
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Basic Information
| ChEMBL ID | CHEMBL4090381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVOVVYHOXGWTIS-MRVPVSSYSA-N |
4
Targets
4
Activities
1
Assay Types
16
PK Parameters
11
Publications
0
Known Names
Molecular Properties
330.2
MW (Da)
2.05
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1777000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2470.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 164000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 71000.0 | ng.hr.mL-1 | Mesocricetus auratus |
| CL | 6.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 290715.28 | nM | Mus musculus |
| Cmax | 54509.12 | nM | Rattus norvegicus |
| Cmax | 36339.41 | nM | Mesocricetus auratus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 30.0 | hr | Mus musculus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 3.1 | hr | Mesocricetus auratus |
| Tmax | 3.1 | hr | Mus musculus |
| Tmax | 2.7 | hr | Rattus norvegicus |
| Tmax | 3.3 | hr | Mesocricetus auratus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 150.0 | nM | 6.82 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 340.0 | nM | 6.47 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Leishmania infantum | IC50 | = | 1100.0 | nM | 5.96 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
| Trypanosoma brucei | IC50 | = | 25000.0 | nM | 4.6 | Antitrypanosomal activity against Trypanosoma brucei bloodstream forms after 72 ... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania infantum | 10 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Rattus norvegicus | 10 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Mus musculus | 4 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Syrian golden hamster | 4 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 3 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Liver | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma cruzi | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma brucei | 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