Compound Detail
CHEMBL53929
OCTOPAMINE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL53929 |
| Name | OCTOPAMINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | QHGUCRYDKWKLMG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
11
Publications
5
Known Names
1
Indications
Molecular Properties
153.2
MW (Da)
0.38
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Racemic |
Indications
Cardiovascular Diseases
ATC Classification
C01CA18
octopamine
Level 1: CARDIOVASCULAR SYSTEM
Level 2: CARDIAC THERAPY
Activity Summary
EC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL3833 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.1 | mL.min-1.g-1 | Homo sapiens |
| Ka | 7.6 | uM | Periplaneta americana |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A | EC50 | = | 24.0 | nM | 7.62 | Activity at SER3 receptor expressed in HEK293 cells assessed as increase in calc... | 18033297 |
| Trace amine-associated receptor 1 | EC50 | = | 1300.0 | nM | 5.89 | Agonist activity at rat N-terminal FLAG-tagged TAAR1 expressed in HEK293 cells a... | 28244748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19397318 | 10.1021/jm9003945 | No relevant target | 4 |
| 33606526 | 10.1021/acs.jmedchem.0c02047 | POU domain, class 2, transcription factor 1 | 3 |
| 6105214 | 10.1021/jm00181a008 | Adrenergic receptor alpha | 2 |
| 18033297 | 10.1038/nature05991 | 5-hydroxytryptamine receptor 3A | 2 |
| - | 10.1584/jpestics.21.419 | Octopamine receptor | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 2502628 | 10.1021/jm00128a022 | Unchecked | 1 |
| 2502628 | 10.1021/jm00128a022 | ADMET | 1 |
| 31486 | 10.1021/jm00207a015 | Unchecked | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Trace amine-associated receptor 1 | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine