Compound Detail
CHEMBL3318815
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Basic Information
| ChEMBL ID | CHEMBL3318815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRTLRDCVNXIKGA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
381.2
MW (Da)
3.93
ALogP
3
HBA
3
HBD
87.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Ki 1 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.5 | 5.315 | 3200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 230.0 | nM | 6.64 | Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD... | 25007262 |
| Trypanosoma brucei brucei | IC50 | = | 3200.0 | nM | 5.5 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
| Trypanosoma brucei brucei | IC50 | = | 7380.0 | nM | 5.13 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25007262 | 10.1021/jm500483b | Trypanosoma brucei brucei | 4 |
| 25007262 | 10.1021/jm500483b | Unchecked | 1 |
| 25007262 | 10.1021/jm500483b | ADMET | 1 |
| 25007262 | 10.1021/jm500483b | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine