Compound Detail
CHEMBL134973
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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)N3c2nc3ccc(OC(F)(F)F)cc3s2)cc1
Basic Information
| ChEMBL ID | CHEMBL134973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHNABCPKSWARHX-XVYJZYCRSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
5.97
ALogP
6
HBA
1
HBD
95.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.34
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Capsid scaffolding protein CHEMBL3771 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 11.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Capsid scaffolding protein | Ki | = | 20.0 | nM | 7.7 | Potency against human cytomegalovirus protease in HCMV pNA assay | 14521407 |
| Capsid scaffolding protein | IC50 | = | 460.0 | nM | 6.34 | Inhibition of human cytomegalovirus protease in HCMV pNA assay. | 14521407 |
| Human betaherpesvirus 5 | IC50 | = | 5300.0 | nM | 5.28 | 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 | 2 |
| 14521407 | 10.1021/jm030810w | Homo sapiens | 1 |
| 14521407 | 10.1021/jm030810w | Human betaherpesvirus 5 | 1 |
| 14521407 | 10.1021/jm030810w | Vero | 1 |
Data from ChEMBL 36 via Core Engine