Compound Detail
CHEMBL344656
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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)N3c2nc3ccccc3s2)cc1
Basic Information
| ChEMBL ID | CHEMBL344656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTZRHKMMAVQPDV-ZDKQOFBKSA-N |
2
Targets
3
Activities
2
Assay Types
14
PK Parameters
10
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
5.07
ALogP
5
HBA
1
HBD
85.8
PSA (Ų)
0.51
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Capsid scaffolding protein CHEMBL3771 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Capsid scaffolding protein CHEMBL3771 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9660.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2210.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 9750.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2230.0 | ng.hr.mL-1 | Cavia porcellus |
| CL | 8.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 60.0 | mL.min-1.kg-1 | Cavia porcellus |
| Cmax | 10306.95 | nM | Canis lupus familiaris |
| Cmax | 60186.58 | nM | Cavia porcellus |
| F | 29.0 | % | Canis lupus familiaris |
| T1/2 | 24.0 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Cavia porcellus |
| Tmax | 0.08 | hr | Canis lupus familiaris |
| Tmax | 0.08 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Capsid scaffolding protein | Ki | = | 10.0 | nM | 8.0 | Potency against human cytomegalovirus protease in HCMV pNA assay | 14521407 |
| Capsid scaffolding protein | IC50 | = | 180.0 | nM | 6.75 | Inhibition of human cytomegalovirus protease in HCMV pNA assay. | 14521407 |
| Human betaherpesvirus 5 | IC50 | = | 5000.0 | nM | 5.3 | Concentration required to inhibit human cytomegalovirus HCMV-AD169 in antiviralp... | 14521407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521407 | 10.1021/jm030810w | Canis familiaris | 7 |
| 14521407 | 10.1021/jm030810w | Cavia porcellus | 7 |
| 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 |
| 14521407 | 10.1021/jm030810w | Prothrombin | 1 |
| 14521407 | 10.1021/jm030810w | Acetylcholinesterase | 1 |
| 14521407 | 10.1021/jm030810w | Unchecked | 1 |
| 14521407 | 10.1021/jm030810w | ADMET | 1 |
Data from ChEMBL 36 via Core Engine