Compound Detail
CHEMBL4086675
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Basic Information
| ChEMBL ID | CHEMBL4086675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLXQSLVAPGKSLV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116301 |
| Active Moiety | CHEMBL4116301 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
7.08
ALogP
4
HBA
2
HBD
70.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.11
IC50 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.11 | 7.0033 | 78.0 | 3 |
| Leishmania donovani CHEMBL367 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.87 | 5.87 | 1360.0 | 2 |
| Trypanosoma congolense CHEMBL4296607 | EC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 78.0 | nM | 7.11 | Trypanocidal activity against bloodstream trypomastigote stage of wild-type Tryp... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 100.0 | nM | 7.0 | Anti-parasitic activity against bloodstream trypomastigote stage of wild-type Tr... | 28112515 |
| Trypanosoma brucei brucei | EC50 | = | 125.0 | nM | 6.9 | 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 |
| Unchecked | IC50 | = | 1360.0 | nM | 5.87 | Inhibition of recombinant MTS-deficient N-terminal His6-tagged and SUMO-tagged T... | 28112515 |
| Unchecked | IC50 | = | 1360.0 | nM | 5.87 | Inhibition of recombinant N-terminal His6 tagged SUMO-fused Trypanosoma brucei b... | 29544150 |
| Trypanosoma congolense | EC50 | = | 3800.0 | nM | 5.42 | 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 | 6 |
| 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 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | ADMET | 1 |
| 29544150 | 10.1016/j.ejmech.2018.02.075 | Unchecked | 1 |
| 31702921 | 10.1021/acs.jmedchem.9b00998 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine