Compound Detail
CHEMBL248363
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CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1)C[C@@H](O)c1cnccn1
Basic Information
| ChEMBL ID | CHEMBL248363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALDYWKCOIHUPAG-OAQYLSRUSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
498.0
MW (Da)
3.14
ALogP
8
HBA
2
HBD
100.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.42 | 19.0 | 2 |
| DNA polymerase catalytic subunit CHEMBL3414 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 21.0 | % | Rattus norvegicus |
| F | 66.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | IC50 | = | 7.0 | nM | 8.15 | Antiviral activity against VZV Webster in HFF cells by plaque reduction assay | 17434304 |
| Human betaherpesvirus 5 | IC50 | = | 15.0 | nM | 7.82 | Antiviral activity against HCMV Davis in HFF cells by plaque reduction assay | 17434304 |
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of VZV DNA polymerase by scintillation proximity assay | 17434304 |
| DNA polymerase catalytic subunit | IC50 | = | 37.0 | nM | 7.43 | Inhibition of HCMV DNA polymerase by scintillation proximity assay | 17434304 |
| Unchecked | IC50 | = | 76.0 | nM | 7.12 | Inhibition of HSV1 DNA polymerase by scintillation proximity assay | 17434304 |
| Human alphaherpesvirus 1 | IC50 | = | 1600.0 | nM | 5.8 | Antiviral activity against HSV1 KOS in Vero cells by plaque reduction assay | 17434304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17434304 | 10.1016/j.bmcl.2007.03.102 | Unchecked | 5 |
| 17434304 | 10.1016/j.bmcl.2007.03.102 | DNA polymerase catalytic subunit | 1 |
| 17434304 | 10.1016/j.bmcl.2007.03.102 | Human betaherpesvirus 5 | 1 |
| 17434304 | 10.1016/j.bmcl.2007.03.102 | Human alphaherpesvirus 1 | 1 |
| 17434304 | 10.1016/j.bmcl.2007.03.102 | Human alphaherpesvirus 3 | 1 |
| 17434304 | 10.1016/j.bmcl.2007.03.102 | HFF | 1 |
| 17434304 | 10.1016/j.bmcl.2007.03.102 | Rattus norvegicus | 1 |
| 17434304 | 10.1016/j.bmcl.2007.03.102 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine