Compound Detail
CHEMBL559778
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(C(N)=O)ccc4n2)CC1)O3
Basic Information
| ChEMBL ID | CHEMBL559778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLBQSSZFTNCULY-FQEVSTJZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.15
ALogP
7
HBA
1
HBD
93.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.14
IC50 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 7.2 | nM | 8.14 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells | 19719241 |
| Sodium-dependent serotonin transporter | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]paroxetine from 5HT transporter in rat cortical membrane | 19719241 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 164.0 | nM | 6.79 | Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as s... | 19719241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19719241 | 10.1021/jm900374r | 5-hydroxytryptamine receptor 1A | 3 |
| 19719241 | 10.1021/jm900374r | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine