Compound Detail
CHEMBL3318915
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Basic Information
| ChEMBL ID | CHEMBL3318915 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXYDFLNJEPWNMO-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.86
ALogP
6
HBA
3
HBD
127.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.21
Ki 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.89 | 5.89 | 1280.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.21 | 5.18 | 6160.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.73 | 4.73 | 18460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1280.0 | nM | 5.89 | Inhibition of recombinant Trypanosoma brucei PTR1 using dihydrobiopterin and NAD... | 25007262 |
| Trypanosoma brucei brucei | IC50 | = | 6160.0 | nM | 5.21 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
| Trypanosoma brucei brucei | IC50 | = | 7060.0 | nM | 5.15 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 25007262 |
| ADMET | IC50 | = | 18460.0 | nM | 4.73 | Cytotoxicity against HEK cells after 16 hrs by resazurin-based fluorescence assa... | 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