Compound Detail
CHEMBL5400876
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Basic Information
| ChEMBL ID | CHEMBL5400876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZVXSSLUUGFVFR-UHFFFAOYSA-N |
24
Targets
37
Activities
3
Assay Types
8
PK Parameters
20
Publications
0
Known Names
Molecular Properties
338.5
MW (Da)
3.45
ALogP
5
HBA
0
HBD
32.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 26 meas. best 8.66
IC50 6 meas. best 7.59
EC50 5 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(4) dopamine receptor CHEMBL219 | Ki | 8.66 | 8.34 | 2.2 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| D(4) dopamine receptor CHEMBL219 | EC50 | 7.97 | 7.97 | 10.6 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | IC50 | 7.59 | 7.375 | 25.6 | 2 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 7.14 | 7.14 | 72.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 7.14 | 7.14 | 72.7 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.97 | 6.97 | 107.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.6 | 6.6 | 252.0 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.45 | 6.45 | 358.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.45 | 6.45 | 356.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.4 | 6.4 | 397.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.37 | 6.37 | 431.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 6.27 | 6.27 | 532.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.23 | 6.085 | 584.0 | 2 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 6.23 | 6.23 | 586.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.2 | 6.2 | 634.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 5.96 | 5.96 | 1110.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.9 | 5.9 | 1265.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.85 | 5.85 | 1423.0 | 1 |
| 5-hydroxytryptamine receptor 5A CHEMBL3426 | Ki | 5.64 | 5.64 | 2266.0 | 1 |
| 5-hydroxytryptamine receptor 1E CHEMBL2182 | Ki | 5.56 | 5.56 | 2764.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.56 | 5.56 | 2736.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.54 | 5.54 | 2859.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.53 | 5.53 | 2930.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.45 | 5.45 | 3545.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.37 | 5.37 | 4262.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 5.34 | 5.34 | 4600.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 5.25 | 5.25 | 5560.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.17 | 5.085 | 6690.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 355.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1242.22 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1450.0 | nM | Rattus norvegicus |
| Cmax | 4520.0 | nM | Rattus norvegicus |
| T1/2 | 0.82 | hr | Rattus norvegicus |
| T1/2 | 1.09 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine