Compound Detail
CHEMBL140884
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CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3c(Cl)cccc3s2)cc1
Basic Information
| ChEMBL ID | CHEMBL140884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAQOSMZZXKZETO-AOOPRCNYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.1
MW (Da)
5.72
ALogP
5
HBA
1
HBD
85.8
PSA (Ų)
0.44
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Ki 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | Ki | = | 41.0 | nM | 7.39 | Potency against human cytomegalovirus protease in HCMV pNA assay | 14521407 |
| Capsid scaffolding protein | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human cytomegalovirus protease in HCMV pNA assay. | 14521407 |
| Human betaherpesvirus 5 | IC50 | = | 17100.0 | nM | 4.77 | 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