Compound Detail
CHEMBL45799
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C[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL45799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLJHTSYXYRQUPC-WLZNGNGHSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
3.17
ALogP
7
HBA
0
HBD
94.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 50.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 400.0 | nM | 6.4 | Tested in vitro for its binding affinity against Protease | 12067545 |
| Capsid scaffolding protein | IC50 | = | 2100.0 | nM | 5.68 | Tested in vitro for inhibitory activity against Protease | 12067545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12067545 | 10.1016/s0960-894x(02)00294-9 | ADMET | 1 |
| 12067545 | 10.1016/s0960-894x(02)00294-9 | Capsid scaffolding protein | 1 |
| 12067545 | 10.1016/s0960-894x(02)00294-9 | Human rhinovirus A protease | 1 |
Data from ChEMBL 36 via Core Engine