Compound Detail
CHEMBL4205962
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@H]1C/C=C/[C@@H](O)CC(=O)O[C@@H](/C=C(/C)CNC(C)=O)C/C=C/C=C/C[C@H](C)/C=C/1C
Basic Information
| ChEMBL ID | CHEMBL4205962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPTPYOHVKUHWIB-XSHAQALNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
4.18
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MRC5 CHEMBL614181 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.85 | 4.785 | 14000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MRC5 | IC50 | = | 3000.0 | nM | 5.52 | Growth inhibition of human MRC5 cells after 7 days by MTT assay | 29292225 |
| HeLa | IC50 | = | 4900.0 | nM | 5.31 | Growth inhibition of human HeLa cells after 72 hrs by MTT assay | 29292225 |
| Plasmodium falciparum | IC50 | = | 14000.0 | nM | 4.85 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCR3 i... | 29292225 |
| Plasmodium falciparum | IC50 | = | 19000.0 | nM | 4.72 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 inf... | 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