Compound Detail
CHEMBL3318838
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O=C(CCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3318838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBVFOIKUFJIXQZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
946.0
MW (Da)
12.87
ALogP
8
HBA
0
HBD
93.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.34 | 7.26 | 46.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| D(1A) dopamine receptor CHEMBL5067 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 46.0 | nM | 7.34 | Displacement of [3H]spiperone from human D2short receptor stably expressed in CH... | 25047579 |
| D(2) dopamine receptor | Ki | = | 66.0 | nM | 7.18 | Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO... | 25047579 |
| D(3) dopamine receptor | Ki | = | 210.0 | nM | 6.68 | Displacement of [3H]spiperone from human D3 receptor stably expressed in CHO cel... | 25047579 |
| D(1A) dopamine receptor | Ki | = | 1100.0 | nM | 5.96 | Displacement of [3H]SCH23390 from porcine striatal membranes D1 receptor by comp... | 25047579 |
| D(4) dopamine receptor | Ki | = | 2200.0 | nM | 5.66 | Displacement of [3H]spiperone from human D4.4 receptor stably expressed in CHO c... | 25047579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25047579 | 10.1016/j.bmcl.2014.06.079 | D(2) dopamine receptor | 2 |
| 25047579 | 10.1016/j.bmcl.2014.06.079 | D(3) dopamine receptor | 1 |
| 25047579 | 10.1016/j.bmcl.2014.06.079 | D(4) dopamine receptor | 1 |
| 25047579 | 10.1016/j.bmcl.2014.06.079 | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine