Compound Detail
CHEMBL4068473
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Basic Information
| ChEMBL ID | CHEMBL4068473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEZNKNUEBFMVCF-QMMMGPOBSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
387.3
MW (Da)
2.27
ALogP
7
HBA
2
HBD
120.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 230.0 | nM | 6.64 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 3100.0 | nM | 5.51 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Trypanosoma brucei | IC50 | = | 4900.0 | nM | 5.31 | Antitrypanosomal activity against Trypanosoma brucei bloodstream forms after 72 ... | 29461823 |
| Leishmania infantum | IC50 | = | 6800.0 | nM | 5.17 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
| MRC5 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human MRC5 cells after 72 hrs by resazurin dye based assay | 29461823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Liver | 2 |
| 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 |
| 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