Compound Detail
CHEMBL301610
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CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12
Basic Information
| ChEMBL ID | CHEMBL301610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOWNWNJDPZIOOR-IDOMGHHASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.05
ALogP
6
HBA
0
HBD
98.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.27
Ki 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 7.47 | 7.47 | 34.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 34.0 | nM | 7.47 | Binding affinity towards Human cytomegalovirus (HCMV) protease | 11754575 |
| Capsid scaffolding protein | IC50 | = | 540.0 | nM | 6.27 | Concentration required for inhibition of human cytomegalo virus (HCMV) protease ... | 11754575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754575 | 10.1021/jm0102203 | Capsid scaffolding protein | 1 |
| 11754575 | 10.1021/jm0102203 | Prothrombin | 1 |
| 11754575 | 10.1021/jm0102203 | Acetylcholinesterase | 1 |
| 11754575 | 10.1021/jm0102203 | Unchecked | 1 |
| 11754575 | 10.1021/jm0102203 | Human rhinovirus A protease | 1 |
Data from ChEMBL 36 via Core Engine