Compound Detail
CHEMBL232115
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Cc1c(CN(C)C[C@@H](O)c2ccccn2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
Basic Information
| ChEMBL ID | CHEMBL232115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBRIJVHJWAPXEB-OAQYLSRUSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
511.1
MW (Da)
4.05
ALogP
7
HBA
2
HBD
87.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.24 | 7.82 | 5.8 | 3 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.33 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | IC50 | = | 1.0 | nM | 9.0 | Antiviral activity against VZV in human foreskin fibroblast assessed as inhibiti... | 17513108 |
| Human betaherpesvirus 5 | IC50 | = | 2.0 | nM | 8.7 | Antiviral activity against HCMV in human foreskin fibroblast assessed as inhibit... | 17513108 |
| Unchecked | IC50 | = | 5.8 | nM | 8.24 | Inhibition of VZV DNA polymerase | 17513108 |
| Unchecked | IC50 | = | 23.0 | nM | 7.64 | Inhibition of HSV1 DNA polymerase | 17513108 |
| Unchecked | IC50 | = | 26.0 | nM | 7.58 | Inhibition of human cytomegalovirus DNA polymerase | 17513108 |
| Human alphaherpesvirus 1 | IC50 | = | 1200.0 | nM | 5.92 | 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 | Human alphaherpesvirus 1 | 1 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Human alphaherpesvirus 3 | 1 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | No relevant target | 1 |
| 17513108 | 10.1016/j.bmcl.2007.05.010 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine