Compound Detail
CHEMBL4067944
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Basic Information
| ChEMBL ID | CHEMBL4067944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGPZSHRBVVYZOD-CYBMUJFWSA-N |
3
Targets
3
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
388.3
MW (Da)
3.11
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 710.0 | ng.hr.mL-1 | Mesocricetus auratus |
| AUC | 3400.0 | ng.hr.mL-1 | Mesocricetus auratus |
| CL | 59.0 | mL.min-1.kg-1 | Mesocricetus auratus |
| Cmax | 2832.64 | nM | Mesocricetus auratus |
| F | 21.0 | % | Mesocricetus auratus |
| T1/2 | 1.4 | hr | Mesocricetus auratus |
| T1/2 | 17.0 | hr | Mesocricetus auratus |
| Tmax | 1.7 | hr | Mesocricetus auratus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 640.0 | nM | 6.19 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Leishmania infantum | IC50 | = | 850.0 | nM | 6.07 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 1300.0 | nM | 5.89 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Syrian golden hamster | 10 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania infantum | 4 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | No relevant target | 2 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine