Compound Detail
CHEMBL4084773
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Basic Information
| ChEMBL ID | CHEMBL4084773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWOFSCGXHBVSNL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
373.3
MW (Da)
3.06
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 630.0 | nM | 6.2 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 4200.0 | nM | 5.38 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| MRC5 | IC50 | = | 58000.0 | nM | 4.24 | 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 | Mycobacterium tuberculosis | 2 |
| 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