Compound Detail
CHEMBL343989
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CCCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)C2CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL343989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODVIJZPAAKWYSR-IRNNPGBSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
2.01
ALogP
6
HBA
0
HBD
104.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.64
Ki 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Capsid scaffolding protein CHEMBL3771 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Capsid scaffolding protein | Ki | = | 33.0 | nM | 7.48 | Potency against human cytomegalovirus protease in HCMV pNA assay | 14521407 |
| Capsid scaffolding protein | IC50 | = | 230.0 | nM | 6.64 | 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 |
Data from ChEMBL 36 via Core Engine