Compound Detail
CHEMBL3318811
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Basic Information
| ChEMBL ID | CHEMBL3318811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSIOJLKCDSCNGY-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
338.3
MW (Da)
3.45
ALogP
3
HBA
3
HBD
87.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.13
Ki 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.13 | 5.995 | 740.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 740.0 | nM | 6.13 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
| Unchecked | Ki | = | 760.0 | nM | 6.12 | Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD... | 25007262 |
| Trypanosoma brucei brucei | IC50 | = | 1390.0 | nM | 5.86 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25007262 | 10.1021/jm500483b | Trypanosoma brucei brucei | 3 |
| 25007262 | 10.1021/jm500483b | Unchecked | 1 |
| 25007262 | 10.1021/jm500483b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine