Compound Detail
CHEMBL129399
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Basic Information
| ChEMBL ID | CHEMBL129399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJGHJWKQCJAJEP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
191.3
MW (Da)
1.02
ALogP
3
HBA
1
HBD
32.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.74 | 6.74 | 182.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.25 | 6.25 | 562.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 180.0 | nM | 6.75 | Binding affinity against nicotinic receptors from rat brain using [3H]cystine as... | 11689081 |
| Unchecked | Ki | = | 181.97 | nM | 6.74 | Compound was evaluated for pKi | 11689081 |
| Alpha-2C adrenergic receptor | Ki | = | 562.34 | nM | 6.25 | Displacement of [3H]-UK14304 from recombinant human alpha2c adrenergic receptor ... | 25648685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25648685 | 10.1016/j.bmc.2015.01.013 | Alpha-2C adrenergic receptor | 2 |
| 11689081 | 10.1021/jm010901y | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 11689081 | 10.1021/jm010901y | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine