Compound Detail
CHEMBL4078094
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CCCCCOC(=O)C[C@H](NP(=O)(CO[C@H](CF)Cn1cc(C)c(=O)[nH]c1=O)Oc1ccccc1)C(=O)OCCCCC
Basic Information
| ChEMBL ID | CHEMBL4078094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKEVRRQYUGTXTB-WSBWMGDTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
4.24
ALogP
10
HBA
2
HBD
155.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.71 | 4.675 | 19700.0 | 2 |
| Hepatitis B virus CHEMBL613497 | EC50 | 4.37 | 4.37 | 42370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | EC50 | = | 19700.0 | nM | 4.71 | Antiviral activity against thymidine kinase expressing Varicella-Zoster virus Ok... | 28682067 |
| Human alphaherpesvirus 3 | EC50 | = | 23100.0 | nM | 4.64 | Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... | 28682067 |
| Hepatitis B virus | EC50 | = | 42370.0 | nM | 4.37 | 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 | No relevant target | 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