Compound Detail
CHEMBL453292
METHYL COCLAURINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL453292 |
| Name | METHYL COCLAURINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOKVLBSSPUTWLV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
2.88
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.61
Ki 2 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.63 | 5.63 | 2344.2 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095177 | Ki | 4.64 | 4.64 | 22908.7 | 1 |
| Aorta CHEMBL613606 | IC50 | 4.61 | 4.39 | 24547.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 2344.23 | nM | 5.63 | Displacement of [3H]prazosin from alpha1 adrenergic receptor in Wistar rat cereb... | 12880313 |
| Voltage-gated L-type calcium channel | Ki | = | 22908.68 | nM | 4.64 | Displacement of [3H]diltiazem from benzodiazepine binding site of L-type calcium... | 12880313 |
| Aorta | IC50 | = | 24547.09 | nM | 4.61 | Vasorelaxant activity against noradrenaline-induced contraction in Wistar rat th... | 12880313 |
| Aorta | IC50 | = | 67608.3 | nM | 4.17 | Vasorelaxant activity against KCl-induced contraction in Wistar rat thoracic aor... | 12880313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8778245 | 10.1021/np960354x | Platelet | 4 |
| 8778245 | 10.1021/np960354x | Aorta | 3 |
| 12880313 | 10.1021/np030022+ | Aorta | 2 |
| 12880313 | 10.1021/np030022+ | Adrenergic receptor alpha-1 | 1 |
| 12880313 | 10.1021/np030022+ | Voltage-gated L-type calcium channel | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine