Compound Detail
CHEMBL422106
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccc2sc(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 | CHEMBL422106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDBBLGFAAHSLSB-HPSBNLBRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
5.08
ALogP
6
HBA
1
HBD
95.1
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Ki 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 38.0 | nM | 7.42 | Potency against human cytomegalovirus protease in HCMV pNA assay | 14521407 |
| Capsid scaffolding protein | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human cytomegalovirus protease in HCMV pNA assay. | 14521407 |
| Human betaherpesvirus 5 | IC50 | = | 5200.0 | nM | 5.28 | 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 | Human rhinovirus A protease | 1 |
| 14521407 | 10.1021/jm030810w | Human betaherpesvirus 5 | 1 |
| 14521407 | 10.1021/jm030810w | Vero | 1 |
Data from ChEMBL 36 via Core Engine