Compound Detail
CHEMBL580164
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CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=CC(=O)OCCC(C)=CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@]31CO1
Basic Information
| ChEMBL ID | CHEMBL580164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOMPKFLFSCDGLF-HFXFMHOMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
2.09
ALogP
9
HBA
1
HBD
120.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.75 | 8.68 | 1.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1.772 | nM | 8.75 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 2.435 | nM | 8.61 | 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 |
Data from ChEMBL 36 via Core Engine