Compound Detail
CHEMBL232954
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Cc1c(CN(C)C[C@@H](O)c2ncccn2)sc2c(=O)c(C(=O)NCc3ccc(F)cc3)cn(C)c12
Basic Information
| ChEMBL ID | CHEMBL232954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJHBAEAPGVCZBV-LJQANCHMSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
2.93
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 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.27 | 7.11 | 54.0 | 3 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | IC50 | = | 20.0 | nM | 7.7 | Antiviral activity against VZV in human foreskin fibroblast assessed as inhibiti... | 17513108 |
| Human betaherpesvirus 5 | IC50 | = | 50.0 | nM | 7.3 | Antiviral activity against HCMV in human foreskin fibroblast assessed as inhibit... | 17513108 |
| Unchecked | IC50 | = | 54.0 | nM | 7.27 | Inhibition of VZV DNA polymerase | 17513108 |
| Unchecked | IC50 | = | 67.0 | nM | 7.17 | Inhibition of human cytomegalovirus DNA polymerase | 17513108 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of HSV1 DNA polymerase | 17513108 |
| Human alphaherpesvirus 1 | IC50 | = | 410.0 | nM | 6.39 | Antiviral activity against HSV1 in human foreskin fibroblast assessed as inhibit... | 17513108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Unchecked | 4 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Rattus norvegicus | 2 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Human betaherpesvirus 5 | 1 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | No relevant target | 1 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Human alphaherpesvirus 1 | 1 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Human alphaherpesvirus 3 | 1 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine