Compound Detail
CHEMBL1744088
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CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
Basic Information
| ChEMBL ID | CHEMBL1744088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVMRAZYLDHPBOZ-OAQYLSRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
4.56
ALogP
4
HBA
1
HBD
80.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hip... | 8101876 |
| D(2) dopamine receptor | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]U-86170 from human D2-dopamine receptor expressed in CHO K1 ... | 8101876 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8101876 | 10.1021/jm00067a003 | Mus musculus | 2 |
| 8101876 | 10.1021/jm00067a003 | Felis catus | 2 |
| 8101876 | 10.1021/jm00067a003 | 5-hydroxytryptamine receptor 1A | 1 |
| 8101876 | 10.1021/jm00067a003 | D(2) dopamine receptor | 1 |
| 8101876 | 10.1021/jm00067a003 | Dopamine D2 receptor and serotonin 1a receptor | 1 |
Data from ChEMBL 36 via Core Engine