Compound Detail
CHEMBL181066
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Basic Information
| ChEMBL ID | CHEMBL181066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXJNMAADTCUZOE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
2.85
ALogP
6
HBA
2
HBD
86.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.52
IC50 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.01 | 7.01 | 97.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | IC50 | = | 0.4 | nM | 9.4 | Inhibitory concentration against 5-HT stimulated cAMP production in HeLa cells s... | 15603958 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 3.0 | nM | 8.52 | Binding affinity against cloned human 5-hydroxytryptamine 6 receptor expressed i... | 15603958 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 97.0 | nM | 7.01 | Binding affinity against human cloned 5-hydroxytryptamine 1A receptor stably exp... | 15603958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 6 | 3 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 7 | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | D(2) dopamine receptor | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | D(3) dopamine receptor | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | D(4) dopamine receptor | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 1A | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 1B | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 1D | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 1F | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 2A | 1 |
| 15603958 | 10.1016/j.bmcl.2004.10.064 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine