Compound Detail
CHEMBL5574841
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
CC(C)OC(=O)[C@H](C)N[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5574841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVQHEJNJKMZGIQ-FVSFWJTLSA-N |
1
Targets
1
Activities
1
Assay Types
16
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
3.11
ALogP
10
HBA
2
HBD
143.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 348.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.09835 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.279 | ug.mL-1 | Rattus norvegicus |
| Cmax | 10.59 | ug.mL-1 | Rattus norvegicus |
| Cmax | 3.234 | ug.mL-1 | Rattus norvegicus |
| F | 32.7 | % | Rattus norvegicus |
| T1/2 | 2.89 | hr | Rattus norvegicus |
| T1/2 | 10.7 | hr | Rattus norvegicus |
| T1/2 | 6.58 | hr | Rattus norvegicus |
| T1/2 | 6.77 | hr | Rattus norvegicus |
| T1/2 | 322.0 | hr | Rattus norvegicus |
| Tmax | 0.147 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Vd | 86.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 3.39 | nM | 8.47 | Antiviral activity against Hepatitis B virus infected in human HepG2.2.15 cells ... | 38246114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38246114 | 10.1016/j.bmc.2024.117607 | ADMET | 25 |
| 38246114 | 10.1016/j.bmc.2024.117607 | Hepatitis B virus | 1 |
| 38246114 | 10.1016/j.bmc.2024.117607 | HepG2 2.2.15 | 1 |
| 38246114 | 10.1016/j.bmc.2024.117607 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine