Compound Detail
CHEMBL587902
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CCOc1ccc(CN(C(=O)COc2ccc(Cl)cc2)C(C)CCCN(CC)CC)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL587902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROIBGQVGAGZVBQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1197810 |
| Active Moiety | CHEMBL1197810 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.1
MW (Da)
5.66
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.41
IC50 1 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium yoelii CHEMBL612889 | IC50 | 7.69 | 7.69 | 20.4 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.41 | 6.145 | 387.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium yoelii | IC50 | = | 20.43 | nM | 7.69 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| Plasmodium falciparum | EC50 | = | 387.0 | nM | 6.41 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 1324.0 | nM | 5.88 | 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 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine