Compound Detail
CHEMBL1946794
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Basic Information
| ChEMBL ID | CHEMBL1946794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFGKIVVTPDSBJF-JTQLQIEISA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names
Molecular Properties
388.3
MW (Da)
2.70
ALogP
8
HBA
1
HBD
117.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 43300.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 28500.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 9787.26 | nM | Mus musculus |
| Cmax | 3605.83 | nM | Mus musculus |
| T1/2 | 4.1 | hr | Mus musculus |
| T1/2 | 9.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 3300.0 | nM | 5.48 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 6800.0 | nM | 5.17 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Leishmania infantum | IC50 | = | 7300.0 | nM | 5.14 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22148391 | 10.1021/jm2012276 | Mycobacterium tuberculosis | 5 |
| 22148391 | 10.1021/jm2012276 | Lung | 3 |
| 22148391 | 10.1021/jm2012276 | Plasma | 3 |
| 22148391 | 10.1021/jm2012276 | ADMET | 1 |
| 22148391 | 10.1021/jm2012276 | Liver | 1 |
| 22148391 | 10.1021/jm2012276 | Liver microsomes | 1 |
| 22148391 | 10.1021/jm2012276 | Mycobacterium tuberculosis variant bovis | 1 |
| 22148391 | 10.1021/jm2012276 | No relevant target | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 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 | Trypanosoma brucei | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine