Compound Detail
CHEMBL172161
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Basic Information
| ChEMBL ID | CHEMBL172161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNEXYDKXZDQGAN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.64
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 7.76 | 7.76 | 17.4 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 7.49 | 7.49 | 32.3 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | IC50 | = | 8.8 | nM | 8.06 | In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor ... | 7699710 |
| D(2) dopamine receptor | IC50 | = | 17.4 | nM | 7.76 | In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperido... | 7699710 |
| Adrenergic receptor alpha-1 | IC50 | = | 32.3 | nM | 7.49 | In vitro binding affinity measured on alpha-1 adrenergic receptor using [3H]praz... | 7699710 |
| Sigma non-opioid intracellular receptor 1 | IC50 | = | 33.0 | nM | 7.48 | In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as rad... | 7699710 |
| Serotonin 2 (5-HT2) receptor | IC50 | = | 770.0 | nM | 6.11 | In vitro binding affinity measured on serotonin 5-hydroxytryptamine 2 receptor u... | 7699710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699710 | 10.1021/jm00006a013 | Unchecked | 2 |
| 7699710 | 10.1021/jm00006a013 | 5-hydroxytryptamine receptor 1A | 1 |
| 7699710 | 10.1021/jm00006a013 | Serotonin 2 (5-HT2) receptor | 1 |
| 7699710 | 10.1021/jm00006a013 | D(2) dopamine receptor | 1 |
| 7699710 | 10.1021/jm00006a013 | Adrenergic receptor alpha-1 | 1 |
| 7699710 | 10.1021/jm00006a013 | Sigma non-opioid intracellular receptor 1 | 1 |
| 7699710 | 10.1021/jm00006a013 | Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine