Compound Detail
CHEMBL106283
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O=C(O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
Basic Information
| ChEMBL ID | CHEMBL106283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXGIBVBRPWLFHU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.43
ALogP
6
HBA
3
HBD
107.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.75 | 7.75 | 17.8 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Opioid receptor CHEMBL2094129 | Ki | 6.88 | 6.88 | 131.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 17.8 | nM | 7.75 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in ... | 1323682 |
| D(2) dopamine receptor | Ki | = | 58.0 | nM | 7.24 | Binding affinity towards Dopamine receptor D2 from mammalian clones expressed in... | 1323682 |
| Opioid receptor | Ki | = | 131.0 | nM | 6.88 | Compound was evaluated for the binding affinity towards opioid receptor from rat... | 1323682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1323682 | 10.1021/jm00094a021 | 5-hydroxytryptamine receptor 1A | 1 |
| 1323682 | 10.1021/jm00094a021 | D(2) dopamine receptor | 1 |
| 1323682 | 10.1021/jm00094a021 | Serotonin 2 (5-HT2) receptor | 1 |
| 1323682 | 10.1021/jm00094a021 | Adrenergic receptor alpha-1 | 1 |
| 1323682 | 10.1021/jm00094a021 | Opioid receptor | 1 |
| 1323682 | 10.1021/jm00094a021 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine