Compound Detail
CHEMBL4755563
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C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)CC2)CCc2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL4755563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAXUQVAHOIHHMX-HFMPRLQTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.1
MW (Da)
6.10
ALogP
2
HBA
1
HBD
35.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 7.76 | 7.76 | 17.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.72 | 6.72 | 188.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 17.2 | nM | 7.76 | Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... | 33189775 |
| D(2) dopamine receptor | Ki | = | 188.7 | nM | 6.72 | Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in ... | 33189775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33189775 | 10.1016/j.bmcl.2020.127681 | D(3) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | D(2) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | 5-hydroxytryptamine receptor 2A | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | 5-hydroxytryptamine receptor 1A | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Histamine H1 receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine