Compound Detail
CHEMBL5596191
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COc1cc2c(OCCCN3CC4CCC(C3)N4C)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
Basic Information
| ChEMBL ID | CHEMBL5596191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMWRTXVTODPTMR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
4.47
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ebolavirus CHEMBL4434621 | EC50 | 8.0 | 8.0 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ebolavirus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against recombinant Ebola virus Mayinga expressing GFP infect... | 38875806 |
| Ebolavirus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against recombinant Ebola virus Mayinga expressing GFP infect... | 38875806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38875806 | 10.1016/j.ejmech.2024.116537 | Ebolavirus | 2 |
| 38875806 | 10.1016/j.ejmech.2024.116537 | ADMET | 2 |
| 38875806 | 10.1016/j.ejmech.2024.116537 | HEK293 | 1 |
| 38875806 | 10.1016/j.ejmech.2024.116537 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine