Compound Detail
CHEMBL521079
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CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1NCCc2cc(OC)c(OC)cc21.Cl
Basic Information
| ChEMBL ID | CHEMBL521079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUEYSSLYFJVUIS-FROBHMQNSA-N |
| Parent Compound | CHEMBL1090755 |
| Active Moiety | CHEMBL1090755 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.94
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.97 | 7.805 | 10.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 10.63 | nM | 7.97 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 23.07 | nM | 7.64 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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