Compound Detail
CHEMBL151894
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COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL151894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKUCDLNLWFSEAR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
4.58
ALogP
8
HBA
1
HBD
100.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Kd 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1B | IC50 | = | 60.0 | nM | 7.22 | Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio b... | 10669578 |
| Unchecked | Kd | = | 100.0 | nM | 7.0 | pA2 value for the effect in RSV model. | 10669578 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 700.0 | nM | 6.16 | Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using rad... | 10669578 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 700.0 | nM | 6.16 | Inhibition activity against 5-hydroxytryptamine 1A receptor in rat hippocampus m... | 10669578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10669578 | 10.1021/jm990397l | No relevant target | 2 |
| 10669578 | 10.1021/jm990397l | 5-hydroxytryptamine receptor 1D | 1 |
| 10669578 | 10.1021/jm990397l | 5-hydroxytryptamine receptor 1B | 1 |
| 10669578 | 10.1021/jm990397l | 5-hydroxytryptamine receptor 1A | 1 |
| 10669578 | 10.1021/jm990397l | Sodium-dependent serotonin transporter | 1 |
| 10669578 | 10.1021/jm990397l | Unchecked | 1 |
| 10669578 | 10.1021/jm990397l | Serotonin (5-HT) receptor | 1 |
Data from ChEMBL 36 via Core Engine