Compound Detail
CHEMBL151420
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Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OCCF)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
Basic Information
| ChEMBL ID | CHEMBL151420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUMFBDNWYSCVRA-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
5.37
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL3459 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 5.012 | nM | 8.3 | pA2 value for the effect in RSV model. | 10669578 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 10.0 | nM | 8.0 | Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio b... | 10669578 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 600.0 | nM | 6.22 | Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using rad... | 10669578 |
| Sodium-dependent serotonin transporter | IC50 | = | 900.0 | nM | 6.05 | Inhibition of 5-hydroxytryptamine reuptake | 10669578 |
| 5-hydroxytryptamine receptor 1A | IC50 | = | 5000.0 | nM | 5.3 | 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