Compound Detail
CHEMBL4206100
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C=C1CC[C@@H]2[C@](C)(COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Basic Information
| ChEMBL ID | CHEMBL4206100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMRKCFKUFVIBLB-ZTMLUBLPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
7.78
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.21
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zika virus CHEMBL4296612 | EC50 | 5.21 | 5.21 | 6170.0 | 1 |
| Genome polyprotein CHEMBL4523307 | IC50 | 4.41 | 4.41 | 38860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zika virus | EC50 | = | 6170.0 | nM | 5.21 | Antiviral activity against ZIKV infected in African green monkey vero cells asse... | 36055002 |
| Genome polyprotein | IC50 | = | 38860.0 | nM | 4.41 | Inhibition of ZIKV NS5 MTase activity assessed as methyltransferase reaction usi... | 36055002 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29097170 | 10.1016/j.bmcl.2017.10.063 | Unchecked | 3 |
| 29097170 | 10.1016/j.bmcl.2017.10.063 | P388 | 1 |
| 29097170 | 10.1016/j.bmcl.2017.10.063 | KB | 1 |
| 29097170 | 10.1016/j.bmcl.2017.10.063 | HT-29 | 1 |
| 29097170 | 10.1016/j.bmcl.2017.10.063 | MCF7 | 1 |
| 29097170 | 10.1016/j.bmcl.2017.10.063 | A549 | 1 |
| 29097170 | 10.1016/j.bmcl.2017.10.063 | HuCC-A1 | 1 |
| 29097170 | 10.1016/j.bmcl.2017.10.063 | HEK293 | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Zika virus | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Vero | 1 |
| 36055002 | 10.1016/j.ejmech.2022.114710 | Genome polyprotein | 1 |
Data from ChEMBL 36 via Core Engine