Compound Detail
CHEMBL3115581
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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(OCCF)cc3)CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL3115581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDGXPUPRQPDOED-ZMBIFBSDSA-N |
| Parent Compound | CHEMBL3139316 |
| Active Moiety | CHEMBL3139316 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
3.26
ALogP
5
HBA
1
HBD
45.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.43 | 7.42 | 37.1 | 2 |
| D(4) dopamine receptor CHEMBL219 | Ki | 7.32 | 7.1 | 47.9 | 2 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 4.71 | 4.71 | 19498.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 37.15 | nM | 7.43 | Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... | 24325578 |
| D(3) dopamine receptor | Ki | = | 39.4 | nM | 7.41 | Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... | 24325578 |
| D(4) dopamine receptor | Ki | = | 47.86 | nM | 7.32 | Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... | 24325578 |
| D(4) dopamine receptor | Ki | = | 131.0 | nM | 6.88 | Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... | 24325578 |
| D(1B) dopamine receptor | Ki | = | 19700.0 | nM | 4.71 | Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... | 24325578 |
| D(1B) dopamine receptor | Ki | = | 19498.45 | nM | 4.71 | Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... | 24325578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24325578 | 10.1021/jm401384w | D(2) dopamine receptor | 3 |
| 24325578 | 10.1021/jm401384w | D(1B) dopamine receptor | 2 |
| 24325578 | 10.1021/jm401384w | D(4) dopamine receptor | 2 |
| 24325578 | 10.1021/jm401384w | D(3) dopamine receptor | 2 |
| 24325578 | 10.1021/jm401384w | Unchecked | 1 |
| 24325578 | 10.1021/jm401384w | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine