Compound Detail
CHEMBL4067316
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C=CCCC(=O)O/N=C1/[C@H]2O[C@]23[C@@]2(C)[C@H](CC[C@@]3(C)[C@@H]1c1ccoc1)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]2OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4067316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEIYGUZPTNHQBW-BRKGIBOWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
5.93
ALogP
8
HBA
0
HBD
107.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.25 | 4.25 | 55800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 5800.0 | nM | 5.24 | Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7... | 28419927 |
| MDA-MB-231 | IC50 | = | 55800.0 | nM | 4.25 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by SRB as... | 28419927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28419927 | 10.1016/j.ejmech.2017.04.016 | Plasmodium falciparum | 2 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | SiHa | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | PANC-1 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | MDA-MB-231 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine