Compound Detail
CHEMBL1097716
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O=C(NCc1ccc(Cl)cc1)c1cn2c(CN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
Basic Information
| ChEMBL ID | CHEMBL1097716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHALOZINNLXUNY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.1
MW (Da)
2.09
ALogP
8
HBA
3
HBD
106.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | IC50 | = | 100.0 | nM | 7.0 | Antiviral activity against HCMV Davis infected in HFF cells assessed as reductio... | 20403696 |
| Unchecked | IC50 | = | 520.0 | nM | 6.28 | Inhibition of HCMV DNA polymerase infected in HFF cells | 20403696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20403696 | 10.1016/j.bmcl.2010.03.115 | Unchecked | 1 |
| 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 | HFF | 1 |
Data from ChEMBL 36 via Core Engine