Compound Detail
CHEMBL594717
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Basic Information
| ChEMBL ID | CHEMBL594717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAZVLBZIEZHJFV-BEFAXECRSA-N |
5
Targets
10
Activities
3
Assay Types
24
PK Parameters
10
Publications
0
Known Names
Molecular Properties
355.5
MW (Da)
3.53
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.72
EC50 3 meas. best 8.47
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | EC50 | 8.47 | 8.47 | 3.4 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 6.25 | 6.25 | 566.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 9.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1500.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 400.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 90.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 59.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 41.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 34.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 350.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 43.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 8.6 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 20.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 5.1 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 7.4 | nM | Rattus norvegicus |
| T1/2 | 0.03667 | hr | Rattus norvegicus |
| T1/2 | 0.07833 | hr | Rattus norvegicus |
| T1/2 | 0.4 | hr | Canis lupus familiaris |
| T1/2 | 1.067 | hr | Canis lupus familiaris |
| T1/2 | 0.2 | hr | Macaca mulatta |
| T1/2 | 0.8833 | hr | Macaca mulatta |
| T1/2 | 0.7333 | hr | Homo sapiens |
| T1/2 | 2.833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19914063 | 10.1016/j.bmcl.2009.10.112 | ADMET | 15 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | 5-hydroxytryptamine receptor 2C | 7 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | 5-hydroxytryptamine receptor 2A | 5 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | 5-hydroxytryptamine receptor 2B | 5 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | Hepatocyte | 4 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | Rattus norvegicus | 3 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | Liver microsomes | 2 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | Canis familiaris | 1 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | Rhesus monkey | 1 |
| 19914063 | 10.1016/j.bmcl.2009.10.112 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine