Compound Detail
CHEMBL4745809
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C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)[C@@H]3CCCO3)CC2)CCc2ccc(Cl)cc21
Basic Information
| ChEMBL ID | CHEMBL4745809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCTLRJWCRUVTOB-CFFRYYMNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.0
MW (Da)
4.55
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 7.69 | 7.69 | 20.6 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.1 | 7.1 | 79.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.01 | 7.01 | 98.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 20.6 | nM | 7.69 | Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in ... | 33189775 |
| D(3) dopamine receptor | Ki | = | 79.1 | nM | 7.1 | Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... | 33189775 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 98.3 | nM | 7.01 | Displacement of [3H]OH-DPAT from recombinant human 5-HT1A 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