Compound Detail
CHEMBL4085508
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Basic Information
| ChEMBL ID | CHEMBL4085508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSKNAJBVTZCOGI-GFCCVEGCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
368.3
MW (Da)
2.03
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 440.0 | nM | 6.36 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 1400.0 | nM | 5.85 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Trypanosoma brucei | IC50 | = | 21000.0 | nM | 4.68 | Antitrypanosomal activity against Trypanosoma brucei bloodstream forms after 72 ... | 29461823 |
| MRC5 | IC50 | = | 28000.0 | nM | 4.55 | 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 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