Compound Detail
CHEMBL4094088
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Basic Information
| ChEMBL ID | CHEMBL4094088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJQBCEDWCKWTBL-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
21
PK Parameters
20
Publications
0
Known Names
Molecular Properties
359.3
MW (Da)
2.92
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 7 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
| Leishmania infantum CHEMBL612848 | IC50 | 7.33 | 7.33 | 47.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 341.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3860.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3860.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 341.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 341.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3860.0 | ng.hr.mL-1 | Mus musculus |
| CL | 48.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3618.55 | nM | Mus musculus |
| Cmax | 3618.55 | nM | Mus musculus |
| Cmax | 3618.55 | nM | Mus musculus |
| F | 45.0 | % | Mus musculus |
| F | 45.0 | % | Mus musculus |
| F | 45.0 | % | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 40.0 | nM | 7.4 | Antileishmanial activity against Leishmania donovani amastigotes infected in mou... | 28459575 |
| Leishmania donovani | IC50 | = | 40.0 | nM | 7.4 | Antileishmanial activity against Leishmania donovani amastigotes infected in mou... | 33268145 |
| Leishmania infantum | IC50 | = | 47.0 | nM | 7.33 | Antileishmanial activity against Leishmania infantum infected in primary periton... | 28459575 |
| Leishmania infantum | IC50 | = | 47.0 | nM | 7.33 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... | 33603975 |
| Leishmania infantum | IC50 | = | 47.0 | nM | 7.33 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... | 33268145 |
| Trypanosoma cruzi | IC50 | = | 61.0 | nM | 7.21 | Antileishmanial activity against Trypanosoma cruzi infected in human MRC-5 cells... | 28459575 |
| Trypanosoma cruzi | IC50 | = | 61.0 | nM | 7.21 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... | 33268145 |
Literature References
Data from ChEMBL 36 via Core Engine