Compound Detail
CHEMBL4762024
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C[C@H]1CN(CC[C@H]2CC[C@H](N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)CCc2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL4762024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGWVDYZYSAQNNO-IZVJSRMBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
457.1
MW (Da)
5.43
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.85 | 7.85 | 14.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 6.6 | nM | 8.18 | Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in ... | 33189775 |
| D(3) dopamine receptor | Ki | = | 9.3 | nM | 8.03 | Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... | 33189775 |
| D(2) dopamine receptor | Ki | = | 14.1 | nM | 7.85 | 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 | 5-hydroxytryptamine receptor 1A | 1 |
| 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 | Histamine H1 receptor | 1 |
| 33189775 | 10.1016/j.bmcl.2020.127681 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine