Compound Detail
CHEMBL5619723
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COc1cc(C(=O)NCC2(c3cc(C(C)(C)O)c(F)c(-c4ccc(F)cc4)n3)OCCC2=O)cc2cc(C)nnc12
Basic Information
| ChEMBL ID | CHEMBL5619723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFLFGJCIFVLPLH-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
4.13
ALogP
8
HBA
2
HBD
123.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.66
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Respiratory syncytial virus CHEMBL612679 | EC50 | 9.66 | 9.66 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 110.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.1 | nM | 10.0 | Inhibition of RSV RdRp L/P measured after 120 mins by SPA | 39291020 |
| Respiratory syncytial virus | EC50 | = | 0.22 | nM | 9.66 | Antiviral activity against RSV A2 expressing e-GFP infected in human HeLa cells ... | 39291020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39291020 | 10.1021/acsmedchemlett.4c00272 | Unchecked | 1 |
| 39291020 | 10.1021/acsmedchemlett.4c00272 | Respiratory syncytial virus | 1 |
| 39291020 | 10.1021/acsmedchemlett.4c00272 | HeLa | 1 |
| 39291020 | 10.1021/acsmedchemlett.4c00272 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine