Compound Detail
CHEMBL1095087
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O=C(NCc1ccc(Cl)cc1)c1cn2c(CCN3CCOCC3)cc3cc(CN4CCOCC4)cc(c1=O)c32
Basic Information
| ChEMBL ID | CHEMBL1095087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXJGJNXRWWZNOW-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
549.1
MW (Da)
3.18
ALogP
7
HBA
1
HBD
75.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.535 | 190.0 | 2 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 6.44 | 6.06 | 360.0 | 2 |
| DNA polymerase alpha catalytic subunit CHEMBL1828 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | IC50 | = | 30.0 | nM | 7.52 | Antiviral activity against VZV Webster infected in HFF cells assessed as reducti... | 20403696 |
| Human betaherpesvirus 5 | IC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HCMV Davis infected in HFF cells assessed as reductio... | 20403696 |
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Inhibition of VZV KOS DNA polymerase infected in HFF cells | 20403696 |
| Human alphaherpesvirus 1 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of HSV1 KOS DNA polymerase infected in african green monkey Vero cell... | 20403696 |
| Unchecked | IC50 | = | 450.0 | nM | 6.35 | Inhibition of HCMV DNA polymerase infected in HFF cells | 20403696 |
| Human alphaherpesvirus 1 | IC50 | = | 2100.0 | nM | 5.68 | Antiviral activity against HSV1 KOS infected in african green monkey Vero cells ... | 20403696 |
| DNA polymerase alpha catalytic subunit | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of human DNA polymerase alpha | 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