Compound Detail
CHEMBL1650076
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O=C1c2ccccc2C(=O)N1CCN(OCc1ccccc1)C(=S)Nc1ccc(Nc2ccc(NC(=S)N(CCN3C(=O)c4ccccc4C3=O)OCc3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1650076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVJFYQVNCNPPDV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
876.0
MW (Da)
8.28
ALogP
9
HBA
3
HBD
135.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.87 | 5.87 | 1360.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.06 | 4.06 | 86700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1360.0 | nM | 5.87 | Antiprotozoal activity against chloroquine and pyrimethamine-resistant erythrocy... | 21175162 |
| Leishmania donovani | IC50 | = | 36000.0 | nM | 4.44 | Antiprotozoal activity against amastigotes of Leishmania donovani MHOM/ET/67/L82... | 21175162 |
| Trypanosoma brucei rhodesiense | IC50 | = | 86700.0 | nM | 4.06 | Antiprotozoal activity against bloodstream forms of Trypanosoma brucei rhodesien... | 21175162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21175162 | 10.1021/jm101335q | Trypanosoma brucei rhodesiense | 1 |
| 21175162 | 10.1021/jm101335q | Trypanosoma cruzi | 1 |
| 21175162 | 10.1021/jm101335q | Leishmania donovani | 1 |
| 21175162 | 10.1021/jm101335q | Plasmodium falciparum | 1 |
| 21175162 | 10.1021/jm101335q | L6 | 1 |
Data from ChEMBL 36 via Core Engine