Compound Detail
CHEMBL4277264
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Basic Information
| ChEMBL ID | CHEMBL4277264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWAIAGZSWHOLLK-UHFFFAOYSA-N |
31
Targets
46
Activities
3
Assay Types
14
PK Parameters
20
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
4.95
ALogP
6
HBA
0
HBD
65.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 31 meas. best 8.32
EC50 10 meas. best 9.61
IC50 5 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | EC50 | 9.61 | 7.664 | 0.2 | 10 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 8.32 | 7.87 | 4.8 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.05 | 7.65 | 8.9 | 4 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
| Histamine H1 receptor CHEMBL231 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 5.12 | 5.12 | 7600.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 5.11 | 5.11 | 7800.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 5.1 | 5.1 | 7900.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.09 | 5.09 | 8100.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.06 | 5.06 | 8800.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 5.04 | 5.04 | 9200.0 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 5.04 | 5.04 | 9100.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.03 | 5.03 | 9300.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.03 | 5.03 | 9300.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 5.03 | 5.03 | 9300.0 | 1 |
| 5-hydroxytryptamine receptor 1E CHEMBL2182 | Ki | 5.01 | 5.01 | 9800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 85.0 | % | Rattus norvegicus |
| Fu | 0.04 | - | Homo sapiens |
| Fu | 0.04 | - | Rattus norvegicus |
| Fu | 0.04 | - | Mus musculus |
| Fu | 0.02 | - | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| T1/2 | 329551200.0 | hr | - |
| T1/2 | 4800480.0 | hr | - |
| T1/2 | 802416.0 | hr | - |
| T1/2 | 36792.0 | hr | - |
| T1/2 | 432.0 | hr | - |
| T1/2 | 0.009722 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine