Compound Detail
CHEMBL4080837
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
CCCCCOC(=O)C[C@H](NP(=O)(CO[C@H](CF)Cn1ccc(N)nc1=O)Oc1ccccc1)C(=O)OCCCCC
Basic Information
| ChEMBL ID | CHEMBL4080837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYGXAWKSXUUNPG-PDIAVZSESA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
612.6
MW (Da)
4.22
ALogP
11
HBA
2
HBD
161.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 6.12 | 5.91 | 760.0 | 2 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 5.88 | 5.69 | 1320.0 | 2 |
| Hepatitis B virus CHEMBL613497 | EC50 | 4.38 | 4.38 | 41890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | EC50 | = | 760.0 | nM | 6.12 | Antiviral activity against Human cytomegalovirus AD169 infected in HEL cells ass... | 28682067 |
| Human alphaherpesvirus 3 | EC50 | = | 1320.0 | nM | 5.88 | Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... | 28682067 |
| Human betaherpesvirus 5 | EC50 | = | 2020.0 | nM | 5.7 | Antiviral activity against HCMV Davis strain infected in HEL cells assessed as i... | 28682067 |
| Human alphaherpesvirus 3 | EC50 | = | 3150.0 | nM | 5.5 | Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... | 28682067 |
| Hepatitis B virus | EC50 | = | 41890.0 | nM | 4.38 | Antiviral activity against HBV ayw1 infected in human HepG2(2.2.15) cells assess... | 28682067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28682067 | 10.1021/acs.jmedchem.7b00416 | Unchecked | 3 |
| 28682067 | 10.1021/acs.jmedchem.7b00416 | Hepatitis B virus | 2 |
| 28682067 | 10.1021/acs.jmedchem.7b00416 | Human immunodeficiency virus 1 | 2 |
| 28682067 | 10.1021/acs.jmedchem.7b00416 | Human betaherpesvirus 5 | 2 |
| 28682067 | 10.1021/acs.jmedchem.7b00416 | Human alphaherpesvirus 3 | 2 |
| 28682067 | 10.1021/acs.jmedchem.7b00416 | HEL | 2 |
| 28682067 | 10.1021/acs.jmedchem.7b00416 | TZM | 1 |
| 28682067 | 10.1021/acs.jmedchem.7b00416 | HepG2 2.2.15 | 1 |
Data from ChEMBL 36 via Core Engine