Compound Detail
CHEMBL139205
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O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2OS(=O)(=O)C(F)(F)F)CC1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL139205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVQSMINAAIZGAS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
4.05
ALogP
7
HBA
0
HBD
83.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.44
Kd 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | Kd | 7.7 | 7.7 | 19.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | Kd | = | 19.95 | nM | 7.7 | Ability to antagonize the 8-OH-DPAT-induced contractions of a strip of guinea pi... | 10669570 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 36.0 | nM | 7.44 | In vitro affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT i... | 10669570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669570 | 10.1021/jm991088y | Rattus norvegicus | 4 |
| 10669570 | 10.1021/jm991088y | 5-hydroxytryptamine receptor 1A | 1 |
| 10669570 | 10.1021/jm991088y | Unchecked | 1 |
| 10669570 | 10.1021/jm991088y | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine