Compound Detail
CHEMBL274922
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COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL274922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWSZPXLKWNGQFZ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.44
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 7.8 | 7.8 | 15.8 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL5450 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 6.33 | 6.33 | 472.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 15.85 | nM | 7.8 | Inhibition of the contractile responses elicited by sumatriptan in rabbit saphen... | 10737747 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 17.0 | nM | 7.77 | Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex u... | 10737747 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 100.0 | nM | 7.0 | Binding affinity towards 5-hydroxytryptamine 1D receptor in rat frontal cortex u... | 10737747 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 113.0 | nM | 6.95 | Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex u... | 10737747 |
| Rattus norvegicus | IC50 | = | 472.0 | nM | 6.33 | [3H]5-HT reuptake inhibition in Rat brain synaptosomes. | 10737747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10737747 | 10.1021/jm9811054 | 5-hydroxytryptamine receptor 1D | 1 |
| 10737747 | 10.1021/jm9811054 | 5-hydroxytryptamine receptor 1B | 1 |
| 10737747 | 10.1021/jm9811054 | 5-hydroxytryptamine receptor 1A | 1 |
| 10737747 | 10.1021/jm9811054 | Rattus norvegicus | 1 |
| 10737747 | 10.1021/jm9811054 | Oryctolagus cuniculus | 1 |
| 10737747 | 10.1021/jm9811054 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine