Compound Detail
CHEMBL4795543
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Basic Information
| ChEMBL ID | CHEMBL4795543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBENLMYEFZJIAJ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
2.75
ALogP
7
HBA
1
HBD
126.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.92 | 6.7 | 120.0 | 3 |
| Leishmania donovani CHEMBL367 | IC50 | 5.5 | 5.5 | 3174.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 91.0 | nM | 7.04 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... | 27543881 |
| Trypanosoma cruzi | IC50 | = | 94.0 | nM | 7.03 | Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 amastigotes intra-pe... | 27543881 |
| Trypanosoma brucei brucei | IC50 | = | 120.0 | nM | 6.92 | Antiprotozoal activity against wild type blood stream form of Trypanosoma brucei... | 27543881 |
| Trypanosoma brucei brucei | IC50 | = | 120.0 | nM | 6.92 | Antiprotozoal activity against blood stream form of Trypanosoma brucei brucei as... | 27543881 |
| Trypanosoma brucei brucei | IC50 | = | 550.0 | nM | 6.26 | Antiprotozoal activity against blood stream form of Trypanosoma brucei brucei as... | 27543881 |
| Leishmania donovani | IC50 | = | 3174.0 | nM | 5.5 | Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 alamar blue st... | 27543881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27543881 | 10.1016/j.ejmech.2016.08.002 | Unchecked | 5 |
| 27543881 | 10.1016/j.ejmech.2016.08.002 | Trypanosoma cruzi | 4 |
| 27543881 | 10.1016/j.ejmech.2016.08.002 | Trypanosoma brucei brucei | 3 |
| 27543881 | 10.1016/j.ejmech.2016.08.002 | L6 | 1 |
| 27543881 | 10.1016/j.ejmech.2016.08.002 | Leishmania donovani | 1 |
| 27543881 | 10.1016/j.ejmech.2016.08.002 | Trypanosoma brucei rhodesiense | 1 |
| 27543881 | 10.1016/j.ejmech.2016.08.002 | No relevant target | 1 |
| 27543881 | 10.1016/j.ejmech.2016.08.002 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine