Compound Detail
CHEMBL591861
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COc1ccc(C2CC3=NC(C)=C(C(=O)OC(C)C)C(c4ccccc4Cl)C3=C(O)C2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL591861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWLSMXYWLHWBDN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
496.0
MW (Da)
6.51
ALogP
6
HBA
1
HBD
77.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.39 | 8.3 | 4.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 4.11 | nM | 8.39 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 6.21 | nM | 8.21 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 9 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 20485428 | 10.1038/nature09099 | Toxoplasma gondii | 1 |
| 20485428 | 10.1038/nature09099 | Trypanosoma brucei | 1 |
| 20485428 | 10.1038/nature09099 | HepG2 | 1 |
| 20485428 | 10.1038/nature09099 | HEK293 | 1 |
| 20485428 | 10.1038/nature09099 | Leishmania major | 1 |
| 20485428 | 10.1038/nature09099 | BJ | 1 |
| 20485428 | 10.1038/nature09099 | Raji | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine