Compound Detail
CHEMBL1788198
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CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
Basic Information
| ChEMBL ID | CHEMBL1788198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLXASJVETPACMT-OAQYLSRUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.51
ALogP
4
HBA
1
HBD
73.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.92 | 6.92 | 119.0 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 6.81 | 6.81 | 154.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.6 | nM | 9.22 | In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... | 7783153 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 5.0 | nM | 8.3 | In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... | 7783153 |
| D(2) dopamine receptor | Ki | = | 62.0 | nM | 7.21 | In vitro binding affinity against cloned mammalian Dopamine receptor D2 expresse... | 7783153 |
| 5-hydroxytryptamine receptor 1B | Ki | = | 119.0 | nM | 6.92 | In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... | 7783153 |
| D(3) dopamine receptor | Ki | = | 154.0 | nM | 6.81 | In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse... | 7783153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783153 | 10.1021/jm00012a022 | Rattus norvegicus | 6 |
| 7783153 | 10.1021/jm00012a022 | 5-hydroxytryptamine receptor 1A | 1 |
| 7783153 | 10.1021/jm00012a022 | D(2) dopamine receptor | 1 |
| 7783153 | 10.1021/jm00012a022 | D(3) dopamine receptor | 1 |
| 7783153 | 10.1021/jm00012a022 | 5-hydroxytryptamine receptor 1D | 1 |
| 7783153 | 10.1021/jm00012a022 | 5-hydroxytryptamine receptor 1B | 1 |
Data from ChEMBL 36 via Core Engine