Compound Detail
CHEMBL94957
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Basic Information
| ChEMBL ID | CHEMBL94957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCMSNHOGNPLCRC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.85
ALogP
5
HBA
1
HBD
50.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 7.55 | 7.55 | 28.3 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.46 | 7.46 | 34.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.24 | 6.24 | 574.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 28.3 | nM | 7.55 | Binding affinity against 5-hydroxytryptamine 1A receptor on rat hippocampus usin... | 9667967 |
| D(2) dopamine receptor | Ki | = | 34.6 | nM | 7.46 | Binding affinity against dopamine receptor D2 on rat striatum using [3H]spiperon... | 9667967 |
| Adrenergic receptor alpha-1 | Ki | = | 574.0 | nM | 6.24 | Binding affinity against alpha-1 adrenergic receptor on rat cortex using [3H]-pr... | 9667967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667967 | 10.1021/jm9707840 | 5-hydroxytryptamine receptor 1A | 2 |
| 9667967 | 10.1021/jm9707840 | Adrenergic receptor alpha-1 | 1 |
| 9667967 | 10.1021/jm9707840 | D(2) dopamine receptor | 1 |
| 9667967 | 10.1021/jm9707840 | Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 | 1 |
| 9667967 | 10.1021/jm9707840 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine