Compound Detail
CHEMBL497877
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Basic Information
| ChEMBL ID | CHEMBL497877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAMSRCBRYCCTDQ-HZPDHXFCSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
4.25
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 9.37 | 9.37 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 18.0 | % | Rattus norvegicus |
| F | 37.0 | % | Canis lupus familiaris |
| T1/2 | 1.4 | hr | Rattus norvegicus |
| T1/2 | 7.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A | Ki | = | 0.43 | nM | 9.37 | Ability to displace [3H]ketanserin binding to human 5-hydroxytryptamine 2A recep... | 11334570 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 19.0 | nM | 7.72 | Ability to displace [3H]mesulergine binding to human 5-hydroxytryptamine 2C rece... | 11334570 |
| Adrenergic receptor alpha-1 | Ki | = | 25.0 | nM | 7.6 | Ability to displace [3H]-prazosin binding to rat cortical membranes expressing A... | 11334570 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human ERG channel | 19534531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11334570 | 10.1021/jm0004998 | ADMET | 2 |
| 11334570 | 10.1021/jm0004998 | 5-hydroxytryptamine receptor 2A | 1 |
| 11334570 | 10.1021/jm0004998 | D(2) dopamine receptor | 1 |
| 11334570 | 10.1021/jm0004998 | 5-hydroxytryptamine receptor 2C | 1 |
| 11334570 | 10.1021/jm0004998 | Adrenergic receptor alpha-1 | 1 |
| 11334570 | 10.1021/jm0004998 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 11334570 | 10.1021/jm0004998 | Rattus norvegicus | 1 |
| 11334570 | 10.1021/jm0004998 | Canis familiaris | 1 |
| 19534531 | 10.1021/jm900002x | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine