Compound Detail
CHEMBL1204031
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Basic Information
| ChEMBL ID | CHEMBL1204031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKKLPTKVUHGIPN-GBNZRNLASA-N |
| Parent Compound | CHEMBL1089853 |
| Active Moiety | CHEMBL1089853 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
305.4
MW (Da)
3.02
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.95 | 6.95 | 112.7 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.52 | 6.52 | 302.8 | 1 |
| Vesicular acetylcholine transporter CHEMBL3313 | Ki | 6.37 | 6.37 | 423.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 112.74 | nM | 6.95 | Displacement of [3H]DTG from sigma 2 receptor in rat liver membrane homogenates ... | 20218624 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 302.79 | nM | 6.52 | Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... | 20218624 |
| Vesicular acetylcholine transporter | Ki | = | 423.0 | nM | 6.37 | Displacement of [3H]vesamicol from VAChT in Torpedo californica cholinergic syna... | 20218624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20218624 | 10.1021/jm9017916 | Unchecked | 3 |
| 20218624 | 10.1021/jm9017916 | Vesicular acetylcholine transporter | 1 |
| 20218624 | 10.1021/jm9017916 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine