Compound Detail
CHEMBL4062813
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Basic Information
| ChEMBL ID | CHEMBL4062813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVNYYVYOQBKMKL-DAGMQNCNSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
300.7
MW (Da)
-0.72
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
EC50 2 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.31 | 6.31 | 490.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 60.0 | nM | 7.22 | Antileishmanial activity against Leishmania donovani MHOM/SD/62/ISCL2D axenic am... | 28284860 |
| Trypanosoma brucei rhodesiense | IC50 | = | 130.0 | nM | 6.89 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... | 28284860 |
| Trypanosoma brucei rhodesiense | EC50 | = | 180.0 | nM | 6.75 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense assessed as red... | 31931339 |
| Trypanosoma brucei brucei | EC50 | = | 490.0 | nM | 6.31 | Antitrypanosomal activity against Trypanosoma brucei brucei assessed as reductio... | 31931339 |
| Trypanosoma cruzi | IC50 | = | 3400.0 | nM | 5.47 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 28284860 |
| Plasmodium falciparum | IC50 | = | 68000.0 | nM | 4.17 | Antiplasmodial activity against chloroquine resistant Plasmodium falciparum K1 e... | 28284860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28284860 | 10.1016/j.bmc.2017.02.016 | Unchecked | 4 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Unchecked | 2 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma brucei rhodesiense | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | L6 | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Trypanosoma cruzi | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Leishmania donovani | 1 |
| 28284860 | 10.1016/j.bmc.2017.02.016 | Plasmodium falciparum | 1 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Trypanosoma brucei brucei | 1 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | Trypanosoma brucei rhodesiense | 1 |
| 31931339 | 10.1016/j.ejmech.2019.112018 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine