Compound Detail
CHEMBL4096176
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Basic Information
| ChEMBL ID | CHEMBL4096176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZZKXRXBDBMPSF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117576 |
| Active Moiety | CHEMBL4117576 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
6.30
ALogP
4
HBA
2
HBD
70.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.64 | 6.5267 | 230.0 | 3 |
| Leishmania donovani CHEMBL367 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 230.0 | nM | 6.64 | Trypanocidal activity against bloodstream trypomastigote stage of wild-type Tryp... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 330.0 | nM | 6.48 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 347.0 | nM | 6.46 | Anti-parasitic activity against diminazene, pentamidine and melaminophenyl arsen... | 28112515 |
| Leishmania donovani | EC50 | = | 800.0 | nM | 6.1 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... | 31702921 |
| Trypanosoma congolense | EC50 | = | 7000.0 | nM | 5.16 | Anti-parasitic activity against bloodstream form of Trypanosoma congolense IL300... | 28112515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Trypanosoma brucei brucei | 4 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Unchecked | 4 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | Leishmania donovani | 2 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | Trypanosoma congolense | 1 |
| 28112515 | 10.1021/acs.jmedchem.6b01740 | HFF | 1 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine