Compound Detail
CHEMBL2387241
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O=c1cc(-c2ccccc2)c2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1
Basic Information
| ChEMBL ID | CHEMBL2387241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGQMIUZGTLTNIT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
5.36
ALogP
7
HBA
1
HBD
88.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 6.16 | 6.16 | 692.3 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.01 | 6.01 | 987.3 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 5.8 | 5.8 | 1569.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 692.3 | nM | 6.16 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cerebral cortex after 3... | 23675993 |
| D(2) dopamine receptor | Ki | = | 987.3 | nM | 6.01 | Displacement of [3H]spiperone from dopamine D2 receptor in rat striatum after 15... | 23675993 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 1569.2 | nM | 5.8 | Displacement of [3H]ketanserin from 5HT2A receptor in rat cerebral cortex after ... | 23675993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23675993 | 10.1021/jm400408r | 5-hydroxytryptamine receptor 2A | 1 |
| 23675993 | 10.1021/jm400408r | 5-hydroxytryptamine receptor 1A | 1 |
| 23675993 | 10.1021/jm400408r | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine