Compound Detail
CHEMBL4753808
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)CC4(CCCC4)CC3=O)CC2)CCc2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL4753808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTQQYFXMBRLANH-HFMPRLQTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
471.1
MW (Da)
5.96
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.92 | 7.92 | 12.1 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 7.79 | 7.79 | 16.2 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 6.53 | 6.53 | 293.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... | 33189775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 4.3 | nM | 8.37 | Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in ... | 33189775 |
| D(2) dopamine receptor | Ki | = | 12.1 | nM | 7.92 | Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in ... | 33189775 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 16.2 | nM | 7.79 | Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... | 33189775 |
| Histamine H1 receptor | Ki | = | 293.2 | nM | 6.53 | Displacement of [3H]-pyrilamine from human H1 histamine receptor expressed in hu... | 33189775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | D(3) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Histamine H1 receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | D(2) dopamine receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine