Compound Detail
CHEMBL4293999
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Basic Information
| ChEMBL ID | CHEMBL4293999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACOZPXLCYUQMHS-UHFFFAOYSA-N |
18
Targets
24
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
5.03
ALogP
5
HBA
0
HBD
66.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 17 meas. best 9.14
IC50 7 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.78 | 8.78 | 1.7 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 8.78 | 8.78 | 1.7 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.26 | 8.26 | 5.5 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 8.07 | 8.07 | 8.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 8.04 | 8.04 | 9.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | IC50 | 7.59 | 7.59 | 25.6 | 1 |
| D(1A) dopamine receptor CHEMBL265 | Ki | 7.11 | 7.11 | 76.9 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 6.75 | 6.75 | 177.6 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3223 | Ki | 6.65 | 6.65 | 226.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 6.59 | 6.59 | 257.4 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 6.44 | 6.44 | 366.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.37 | 6.37 | 431.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.23 | 6.23 | 587.8 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL324 | Ki | 6.21 | 6.21 | 616.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.21 | 6.21 | 616.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.2 | 6.2 | 630.3 | 1 |
| Histamine H1 receptor CHEMBL3943 | Ki | 6.2 | 6.2 | 630.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.54 | 5.54 | 2905.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3141.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18532.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3151.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18539.5 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7849.69 | nM | Rattus norvegicus |
| F | 58.8 | % | Rattus norvegicus |
| T1/2 | 2.15 | hr | Rattus norvegicus |
| T1/2 | 2.02 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine