Compound Detail
CHEMBL137658
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O.O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(COCc3ccc(-c4ccccc4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL137658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGWCDSLYXSERBJ-FJOGWHKWSA-N |
| Parent Compound | CHEMBL1180672 |
| Active Moiety | CHEMBL1180672 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
5.78
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
IC50 1 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL3465 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2096671 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| D(2) dopamine receptor CHEMBL3427 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 20.0 | nM | 7.7 | In vitro binding affinity for the mouse sigma opioid receptor | 1360026 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 47.0 | nM | 7.33 | In vitro binding affinity for serotonin 5-hydroxytryptamine (5-HT) 2 receptors | 1360026 |
| D(2) dopamine receptor | IC50 | = | 1850.0 | nM | 5.73 | In vitro binding affinity towards dopamine receptor D2 | 1360026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1360026 | 10.1021/jm00101a012 | Sigma non-opioid intracellular receptor 1 | 1 |
| 1360026 | 10.1021/jm00101a012 | D(2) dopamine receptor | 1 |
| 1360026 | 10.1021/jm00101a012 | Serotonin 2 (5-HT2) receptor | 1 |
| 1360026 | 10.1021/jm00101a012 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine