Compound Detail
CHEMBL299435
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C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL299435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSHOGRNAHIXNQF-XVYJZYCRSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
2.44
ALogP
6
HBA
0
HBD
98.3
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.47
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.47 | 6.47 | 340.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 20.0 | nM | 7.7 | Binding affinity towards Human cytomegalovirus (HCMV) protease | 11754575 |
| Capsid scaffolding protein | Ki | = | 20.0 | nM | 7.7 | Potency against human cytomegalovirus protease in HCMV pNA assay | 14521407 |
| Capsid scaffolding protein | IC50 | = | 340.0 | nM | 6.47 | Tested in vitro for inhibitory activity against Protease | 12067545 |
| Capsid scaffolding protein | IC50 | = | 340.0 | nM | 6.47 | Concentration required for inhibition of human cytomegalo virus (HCMV) protease ... | 11754575 |
| Capsid scaffolding protein | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human cytomegalovirus protease in HCMV pNA assay. | 14521407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521407 | 10.1021/jm030810w | Capsid scaffolding protein | 2 |
| 12067545 | 10.1016/s0960-894x(02)00294-9 | ADMET | 1 |
| 12067545 | 10.1016/s0960-894x(02)00294-9 | Capsid scaffolding protein | 1 |
| 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