Compound Detail
CHEMBL563219
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CCC(C)NC(=N)c1cccc(OCc2ccc3ccc(COc4cccc(C(=N)NC(C)CC)c4)cc3c2)c1
Basic Information
| ChEMBL ID | CHEMBL563219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQLGFYZNWJTXCZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.7
MW (Da)
7.42
ALogP
4
HBA
4
HBD
90.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.14 | 7.14 | 71.9 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.09 | 6.09 | 812.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.43 | 5.43 | 3690.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 71.9 | nM | 7.14 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 | 19409677 |
| Trypanosoma brucei rhodesiense | IC50 | = | 812.0 | nM | 6.09 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 | 19409677 |
| Leishmania donovani | IC50 | = | 3690.0 | nM | 5.43 | Antileishmanial activity against Leishmania donovani MHOM/SD/62/1S-CL2D amastigo... | 19409677 |
| L6 | IC50 | = | 13700.0 | nM | 4.86 | Cytotoxicity against rat L6 cells | 19409677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19409677 | 10.1016/j.ejmech.2009.03.014 | Unchecked | 3 |
| 19409677 | 10.1016/j.ejmech.2009.03.014 | Trypanosoma brucei rhodesiense | 1 |
| 19409677 | 10.1016/j.ejmech.2009.03.014 | Plasmodium falciparum | 1 |
| 19409677 | 10.1016/j.ejmech.2009.03.014 | Leishmania donovani | 1 |
| 19409677 | 10.1016/j.ejmech.2009.03.014 | L6 | 1 |
Data from ChEMBL 36 via Core Engine