Compound Detail
CHEMBL4088720
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COc1cc(-n2cc(CO/N=C3/[C@H]4O[C@]45[C@@]4(C)[C@H](CC[C@@]5(C)[C@@H]3c3ccoc3)[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@H]4OC(C)=O)nn2)c(OC)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4088720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYEOAMCMPIUBRQ-NNLHCZDNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
733.3
MW (Da)
6.88
ALogP
12
HBA
0
HBD
139.8
PSA (Ų)
0.14
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.92 | 5.87 | 1200.0 | 2 |
| PANC-1 CHEMBL614139 | IC50 | 4.46 | 4.46 | 35100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1200.0 | nM | 5.92 | Anti-plasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2... | 28419927 |
| Plasmodium falciparum | IC50 | = | 1500.0 | nM | 5.82 | Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7... | 28419927 |
| PANC-1 | IC50 | = | 35100.0 | nM | 4.46 | Antiproliferative activity against human PANC1 cells after 48 hrs by SRB assay | 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 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine