Compound Detail
CHEMBL578681
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CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)n(-c2ccccc2)c2cc(Cl)ccc21
Basic Information
| ChEMBL ID | CHEMBL578681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOGKHZAXGNKOMP-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.0
MW (Da)
6.92
ALogP
2
HBA
0
HBD
12.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.54
IC50 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium yoelii CHEMBL612889 | IC50 | 7.87 | 7.87 | 13.6 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.54 | 6.41 | 287.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | IC50 | = | 13.56 | nM | 7.87 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Plasmodium falciparum | EC50 | = | 287.0 | nM | 6.54 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 530.0 | nM | 6.28 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine