Compound Detail
CHEMBL5080077
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
COC(=O)c1ccc2c(c1)c(CN(CCc1ccc(-c3ccccc3)cc1)Cc1ccccc1)cn2CC(C)C
Basic Information
| ChEMBL ID | CHEMBL5080077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFQRGEMWCNRJRB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
8.00
ALogP
4
HBA
0
HBD
34.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.36
Kd 1 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.36 | 5.79 | 440.0 | 2 |
| Spike glycoprotein CHEMBL4662936 | Kd | 5.49 | 5.49 | 3260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 440.0 | nM | 6.36 | Antiviral activity against Severe acute respiratory syndrome coronavirus 2 UC-10... | 34571172 |
| Spike glycoprotein | Kd | = | 3260.0 | nM | 5.49 | Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 spike glycoprotein as... | 34571172 |
| SARS-CoV-2 | EC50 | = | 5980.0 | nM | 5.22 | Antiviral activity against Severe acute respiratory syndrome coronavirus 2 UC-10... | 34571172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34571172 | 10.1016/j.ejmech.2021.113863 | Unchecked | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | SARS-CoV-2 | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | Vero | 2 |
| 34571172 | 10.1016/j.ejmech.2021.113863 | Spike glycoprotein | 1 |
Data from ChEMBL 36 via Core Engine