Compound Detail
CHEMBL4867565
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Basic Information
| ChEMBL ID | CHEMBL4867565 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNKGTIWNFNPEJL-UHFFFAOYSA-N |
26
Targets
30
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
2.98
ALogP
6
HBA
1
HBD
67.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 26 meas. best 9.03
IC50 4 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | IC50 | 7.17 | 7.17 | 67.6 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.36 | 6.36 | 437.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.3 | 6.075 | 500.0 | 4 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.05 | 6.05 | 890.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.03 | 6.03 | 940.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.96 | 5.96 | 1090.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.91 | 5.91 | 1240.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.71 | 5.71 | 1940.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.54 | 5.54 | 2880.0 | 1 |
| 5-hydroxytryptamine receptor 5A CHEMBL3426 | Ki | 5.54 | 5.54 | 2870.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.52 | 5.52 | 3005.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.52 | 5.52 | 2997.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.49 | 5.49 | 3270.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.36 | 5.36 | 4392.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.34 | 5.34 | 4610.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.8 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 8.2 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 220.0 | nM | Rattus norvegicus |
| Cmax | 220.0 | nM | Rattus norvegicus |
| Cmax | 370.0 | nM | Rattus norvegicus |
| Cmax | 370.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine