Compound Detail
CHEMBL582945
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COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
Basic Information
| ChEMBL ID | CHEMBL582945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQGRSOUGXXQUQI-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
5.23
ALogP
9
HBA
2
HBD
90.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.1
IC50 2 meas. best 5.8
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.88 | 6.88 | 133.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.84 | 6.84 | 144.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 4.49 | 4.49 | 32700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 80.0 | nM | 7.1 | Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cell... | 19559623 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 133.0 | nM | 6.88 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liqu... | 19559623 |
| D(1A) dopamine receptor | Ki | = | 144.0 | nM | 6.84 | Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells... | 19559623 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at 5HT1A receptor expressed in CHO cells by [35S]GTPgammaS bind... | 19559623 |
| D(2) dopamine receptor | IC50 | = | 1570.0 | nM | 5.8 | Antagonist activity at dopamine D2 receptor expressed in HEK293 cells by by [35S... | 19559623 |
| D(1A) dopamine receptor | IC50 | = | 32700.0 | nM | 4.49 | Antagonist activity at dopamine D1 receptor expressed in HEK293 cells by by [35S... | 19559623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19559623 | 10.1016/j.bmc.2009.06.019 | D(1A) dopamine receptor | 5 |
| 19559623 | 10.1016/j.bmc.2009.06.019 | D(2) dopamine receptor | 5 |
| 19559623 | 10.1016/j.bmc.2009.06.019 | 5-hydroxytryptamine receptor 1A | 3 |
Data from ChEMBL 36 via Core Engine