Compound Detail
CHEMBL344166
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COc1ccc(C)c2sc(N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL344166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGROCADQAAMWOR-RZOLNQLPSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
5.39
ALogP
6
HBA
1
HBD
95.1
PSA (Ų)
0.44
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Capsid scaffolding protein CHEMBL3771 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Capsid scaffolding protein | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human cytomegalovirus protease in HCMV pNA assay. | 14521407 |
| Human betaherpesvirus 5 | IC50 | = | 17400.0 | nM | 4.76 | Concentration required to inhibit human cytomegalovirus HCMV-AD169 in antiviralp... | 14521407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521407 | 10.1021/jm030810w | Capsid scaffolding protein | 1 |
| 14521407 | 10.1021/jm030810w | Homo sapiens | 1 |
| 14521407 | 10.1021/jm030810w | Human betaherpesvirus 5 | 1 |
| 14521407 | 10.1021/jm030810w | Vero | 1 |
Data from ChEMBL 36 via Core Engine