Compound Detail
CHEMBL128699
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Cc1cc(C)c(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL128699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPPNLMBHDVESPV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
4.24
ALogP
5
HBA
0
HBD
39.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.85
EC50 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.93 | 6.93 | 117.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 1.4 | nM | 8.85 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Co... | 9397179 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 1.9 | nM | 8.72 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Co... | 9397179 |
| 5-hydroxytryptamine receptor 1B | EC50 | = | 25.0 | nM | 7.6 | Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition ... | 9397179 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 117.0 | nM | 6.93 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor in He... | 9397179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9397179 | 10.1021/jm9703552 | 5-hydroxytryptamine receptor 1B | 4 |
| 9397179 | 10.1021/jm9703552 | 5-hydroxytryptamine receptor 1A | 1 |
| 9397179 | 10.1021/jm9703552 | 5-hydroxytryptamine receptor 1D | 1 |
Data from ChEMBL 36 via Core Engine