Compound Detail
CHEMBL339308
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
COc1ccc(NC(=O)c2ccc(-c3ccc(C4=NC(C)ON4)cc3C)cc2)cc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL339308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZWVNIOBAHBJRE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.30
ALogP
7
HBA
2
HBD
78.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 9.85 | 9.85 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.14 | 7.14 | 71.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | Ki | = | 0.14 | nM | 9.85 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Co... | 9397179 |
| 5-hydroxytryptamine receptor 1D | Ki | = | 0.74 | nM | 9.13 | Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Co... | 9397179 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 71.7 | nM | 7.14 | 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