Compound Detail
CHEMBL136258
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CC(C)Oc1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL136258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBHJBOUYQXDQJT-IRNNPGBSSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
2.85
ALogP
5
HBA
1
HBD
99.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Capsid scaffolding protein CHEMBL3771 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Capsid scaffolding protein | Ki | = | 18.0 | nM | 7.75 | Potency against human cytomegalovirus protease in HCMV pNA assay | 14521407 |
| Capsid scaffolding protein | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human cytomegalovirus protease in HCMV pNA assay. | 14521407 |
| Human betaherpesvirus 5 | IC50 | = | 180.0 | nM | 6.75 | Antiviral activity against Human cytomegalovirus | 19112024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521407 | 10.1021/jm030810w | Capsid scaffolding protein | 2 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human betaherpesvirus 5 | 1 |
Data from ChEMBL 36 via Core Engine