Compound Detail
CHEMBL5093818
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CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
Basic Information
| ChEMBL ID | CHEMBL5093818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSKSLFQSLKWAIH-SQHAQQRYSA-N |
5
Targets
5
Activities
1
Assay Types
14
PK Parameters
20
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
5.16
ALogP
5
HBA
1
HBD
44.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 265.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 34.3 | ng.hr.mL-1 | Mus musculus |
| AUC | 190.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 717.0 | ng.hr.mL-1 | Mus musculus |
| CL | 188.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 339.58 | nM | Mus musculus |
| Cmax | 233.08 | nM | Mus musculus |
| Cmax | 25.72 | nM | Mus musculus |
| Cmax | 110.11 | nM | Mus musculus |
| F | 12.9 | % | Mus musculus |
| F | 27.1 | % | Mus musculus |
| F | 21.5 | % | Mus musculus |
| T1/2 | 5.89 | hr | Mus musculus |
| Vd | 96.3 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 7.0 | nM | 8.15 | Antiviral activity against HIV-1 NL4-3(X4) pseudovirus infected in human TZM-bl ... | 35179893 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at human CXCR4 receptor expressed in CCRF-CEM cells assessed... | 35179893 |
| Alpha-2A adrenergic receptor | IC50 | = | 810.0 | nM | 6.09 | Inhibition of alpha 2A adrenergic receptor (unknown origin) | 35179893 |
| Cytochrome P450 2D6 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for ... | 35179893 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of human ERG by [3H]]Astemizole binding assay | 35179893 |
Literature References
Data from ChEMBL 36 via Core Engine