Compound Detail
CHEMBL3216651
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CC[C@]12CCCN3CC[C@@]4([C@H]5CCCC[C@H]5N[C@H]4[C@@H](C(=O)OC)C1)[C@@H]32.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWSJSWCQZPEIPC-LQVXLWKRSA-N |
| Parent Compound | CHEMBL1186176 |
| Active Moiety | CHEMBL1186176 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
2.96
ALogP
4
HBA
1
HBD
41.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3700.0 | nM | 5.43 | Displacement of radioligand from rat sodium channel batrachotoxin binding site b... | 9182127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9182127 | 10.1021/np960482l | Unchecked | 9 |
| 9182127 | 10.1021/np960482l | 5-hydroxytryptamine receptor 1A | 1 |
| 9182127 | 10.1021/np960482l | 5-hydroxytryptamine receptor 2A | 1 |
| 9182127 | 10.1021/np960482l | 5-hydroxytryptamine receptor 3A | 1 |
| 9182127 | 10.1021/np960482l | Glucocorticoid receptor | 1 |
| 9182127 | 10.1021/np960482l | D(2) dopamine receptor | 1 |
| 9182127 | 10.1021/np960482l | D(1A) dopamine receptor | 1 |
| 9182127 | 10.1021/np960482l | Adrenergic receptor alpha-1 | 1 |
| 9182127 | 10.1021/np960482l | Adrenergic receptor alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine