Compound Detail
CHEMBL330849
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Basic Information
| ChEMBL ID | CHEMBL330849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVCUJTUPCCESKR-YSVLISHTSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
305.5
MW (Da)
3.57
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2096970 | IC50 | 7.66 | 7.44 | 22.0 | 2 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
| Serotonin (5-HT) receptor CHEMBL2094123 | IC50 | 6.14 | 5.92 | 720.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 22.0 | nM | 7.66 | In vitro inhibitory activity against dopamine receptor from calf caudate using [... | 3973904 |
| Dopamine receptor | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibitory activity against dopamine receptor from calf caudate using [... | 3973904 |
| Adrenergic receptor alpha-2 | IC50 | = | 250.0 | nM | 6.6 | In vitro inhibitory activity against alpha-2 adrenergic receptor from rat brain ... | 3973904 |
| Adrenergic receptor alpha-1 | IC50 | = | 640.0 | nM | 6.19 | In vitro inhibitory activity against alpha-1 adrenergic receptor from whole rat ... | 3973904 |
| Serotonin (5-HT) receptor | IC50 | = | 720.0 | nM | 6.14 | In vitro inhibitory activity against serotonin receptor from rat frontal cortex ... | 3973904 |
| Serotonin (5-HT) receptor | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibitory activity against serotonin receptor from whole rat brain usi... | 3973904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3973904 | 10.1021/jm00381a017 | Rattus norvegicus | 3 |
| 3973904 | 10.1021/jm00381a017 | Dopamine receptor | 2 |
| 3973904 | 10.1021/jm00381a017 | Serotonin (5-HT) receptor | 2 |
| 3973904 | 10.1021/jm00381a017 | Adrenergic receptor alpha-2 | 1 |
| 3973904 | 10.1021/jm00381a017 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine