Compound Detail
CHEMBL98424
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Basic Information
| ChEMBL ID | CHEMBL98424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOYZSDZEODWABV-VMUDFCTBSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
0.79
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.86
IC50 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Leishmania infantum CHEMBL612848 | EC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.1 | 5.1 | 7890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine kinase | IC50 | = | 1250.0 | nM | 5.9 | Inhibition of recombinant human adenosine kinase | 10956197 |
| Leishmania infantum | EC50 | = | 1370.0 | nM | 5.86 | Antileishmanial activity against intracellular Leishmania infantum MHOM/MA(BE)/6... | 35144125 |
| Trypanosoma cruzi | EC50 | = | 7890.0 | nM | 5.1 | Antitrypanosomal activity against intracellular Trypanosoma cruzi Tulahuen amast... | 35144125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35144125 | 10.1016/j.ejmech.2022.114165 | ADMET | 2 |
| 10956197 | 10.1021/jm0000259 | Adenosine kinase | 1 |
| 35144125 | 10.1016/j.ejmech.2022.114165 | MRC5 | 1 |
| 35144125 | 10.1016/j.ejmech.2022.114165 | Trypanosoma cruzi | 1 |
| 35144125 | 10.1016/j.ejmech.2022.114165 | Leishmania infantum | 1 |
| 35144125 | 10.1016/j.ejmech.2022.114165 | Macrophage | 1 |
Data from ChEMBL 36 via Core Engine