Compound Detail
CHEMBL4218640
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CO[C@H]1C/C=C/[C@@H](O)CC(=O)O[C@@H](/C=C(/C)CO)C/C=C/C=C/C[C@H](C)/C=C/1C
Basic Information
| ChEMBL ID | CHEMBL4218640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFHTYANURKSTPU-JPWPTBKASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
4.04
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MRC5 CHEMBL614181 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MRC5 | IC50 | = | 19000.0 | nM | 4.72 | Growth inhibition of human MRC5 cells after 7 days by MTT assay | 29292225 |
| Plasmodium falciparum | IC50 | = | 24000.0 | nM | 4.62 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCR3 i... | 29292225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29292225 | 10.1016/j.bmcl.2017.12.050 | Plasmodium falciparum | 2 |
| 29292225 | 10.1016/j.bmcl.2017.12.050 | MRC5 | 1 |
| 29292225 | 10.1016/j.bmcl.2017.12.050 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine