Compound Detail
CHEMBL603009
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COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OC(C)C)C3c2ccccc2Br)cc1OC
Basic Information
| ChEMBL ID | CHEMBL603009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEAINFBOUYIZPL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
5.78
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.47
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.11 | 7.985 | 7.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 7.84 | nM | 8.11 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 13.69 | nM | 7.86 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine