Compound Detail
CHEMBL1096390
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O=C(NCc1ccc(Cl)cc1)c1cn2c(CCN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
Basic Information
| ChEMBL ID | CHEMBL1096390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXAJAEURFLUDPT-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
2.14
ALogP
8
HBA
3
HBD
106.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.45 | 230.0 | 2 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 6.12 | 5.945 | 750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | IC50 | = | 60.0 | nM | 7.22 | Antiviral activity against HCMV Davis infected in HFF cells assessed as reductio... | 20403696 |
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of VZV KOS DNA polymerase infected in HFF cells | 20403696 |
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Inhibition of HCMV DNA polymerase infected in HFF cells | 20403696 |
| Human alphaherpesvirus 1 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of HSV1 KOS DNA polymerase infected in african green monkey Vero cell... | 20403696 |
| Human alphaherpesvirus 1 | IC50 | = | 1700.0 | nM | 5.77 | Antiviral activity against HSV1 KOS infected in african green monkey Vero cells ... | 20403696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20403696 | 10.1016/j.bmcl.2010.03.115 | Unchecked | 2 |
| 20403696 | 10.1016/j.bmcl.2010.03.115 | Human alphaherpesvirus 1 | 2 |
| 20403696 | 10.1016/j.bmcl.2010.03.115 | Human betaherpesvirus 5 | 1 |
| 20403696 | 10.1016/j.bmcl.2010.03.115 | No relevant target | 1 |
| 20403696 | 10.1016/j.bmcl.2010.03.115 | Human alphaherpesvirus 3 | 1 |
| 20403696 | 10.1016/j.bmcl.2010.03.115 | DNA polymerase alpha catalytic subunit | 1 |
| 20403696 | 10.1016/j.bmcl.2010.03.115 | HFF | 1 |
Data from ChEMBL 36 via Core Engine