Compound Detail
CHEMBL417550
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CCCN(CCCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL417550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUMVRWOWDKMTDD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1185501 |
| Active Moiety | CHEMBL1185501 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
4.59
ALogP
5
HBA
0
HBD
59.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL4744 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL3446 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Alpha-1A adrenergic receptor CHEMBL4892 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| D(1A) dopamine receptor CHEMBL2967 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
| D(2) dopamine receptor CHEMBL3998 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 1.0 | nM | 9.0 | Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... | 7912735 |
| Alpha-2A adrenergic receptor | IC50 | = | 100.0 | nM | 7.0 | Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex | 7912735 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 3000.0 | nM | 5.52 | Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex | 7912735 |
| Alpha-1A adrenergic receptor | IC50 | = | 5000.0 | nM | 5.3 | Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex | 7912735 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 20000.0 | nM | 4.7 | Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and... | 7912735 |
| D(1A) dopamine receptor | IC50 | = | 60000.0 | nM | 4.22 | Binding affinity towards dopamine receptor D1 in calf striatum | 7912735 |
| D(2) dopamine receptor | IC50 | = | 60000.0 | nM | 4.22 | Binding affinity against D2 receptor in calf caudate nucleus | 7912735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7912735 | 10.1021/jm00038a007 | 5-hydroxytryptamine receptor 1A | 1 |
| 7912735 | 10.1021/jm00038a007 | 5-hydroxytryptamine receptor 1B | 1 |
| 7912735 | 10.1021/jm00038a007 | 5-hydroxytryptamine receptor 2A | 1 |
| 7912735 | 10.1021/jm00038a007 | D(1A) dopamine receptor | 1 |
| 7912735 | 10.1021/jm00038a007 | D(2) dopamine receptor | 1 |
| 7912735 | 10.1021/jm00038a007 | Alpha-1A adrenergic receptor | 1 |
| 7912735 | 10.1021/jm00038a007 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine