Compound Detail
CHEMBL101483
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COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC(Nc2ccccc2)(C(N)=O)CC1)O3
Basic Information
| ChEMBL ID | CHEMBL101483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZWWOCFOYDRGRO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
2.53
ALogP
7
HBA
3
HBD
118.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.7 | 7.7 | 19.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2095200 | Ki | 6.77 | 6.77 | 171.0 | 1 |
| Opioid receptor CHEMBL2094129 | Ki | 5.49 | 5.49 | 3231.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 19.8 | nM | 7.7 | Binding affinity towards Alpha-1 adrenergic receptor from rat whole brain using ... | 1323682 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in ... | 1323682 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 171.0 | nM | 6.77 | Binding affinity towards 5-hydroxytryptamine 2 receptor expressed in CHO cell me... | 1323682 |
| Opioid receptor | Ki | = | 3231.0 | nM | 5.49 | 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 |
Data from ChEMBL 36 via Core Engine