Compound Detail
CHEMBL1788191
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CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1
Basic Information
| ChEMBL ID | CHEMBL1788191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBQVSOZYMOLIKP-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
3.79
ALogP
4
HBA
2
HBD
99.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.97 | 6.97 | 108.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.04 | 6.04 | 914.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 108.0 | nM | 6.97 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hip... | 8101876 |
| D(2) dopamine receptor | Ki | = | 914.0 | nM | 6.04 | 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 | 5-hydroxytryptamine receptor 1A | 1 |
| 8101876 | 10.1021/jm00067a003 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine