Compound Detail
CHEMBL3394868
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COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)c[nH]1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3394868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPGJLYYUAKKKAD-JVGMIBGKSA-N |
0
Targets
2
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
817.0
MW (Da)
7.87
ALogP
8
HBA
4
HBD
174.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas.
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2080.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.03672 | nM | Rattus norvegicus |
| F | 26.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 3.5 | hr | Rattus norvegicus |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Rattus norvegicus | 7 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Hepatitis C virus | 6 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | ADMET | 2 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Hepatocyte | 2 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Plasma | 2 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Cytochrome P450 3A4 | 1 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Cytochrome P450 2C9 | 1 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Cytochrome P450 2D6 | 1 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Cytochrome P450 2C19 | 1 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | Cytochrome P450 1A2 | 1 |
| 25577041 | 10.1016/j.bmcl.2014.12.045 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine