Compound Detail
CHEMBL88893
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OC[C@H](NC1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL88893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPZGVIBJHBLZSH-UQTORGHUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
3.56
ALogP
6
HBA
3
HBD
82.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.77
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 1.4 | nM | 8.85 | Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in... | 9667955 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 1.7 | nM | 8.77 | Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d recept... | 9667955 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667955 | 10.1021/jm980204e | 5-hydroxytryptamine receptor 1D | 3 |
| 9667955 | 10.1021/jm980204e | Rattus norvegicus | 2 |
| 9667955 | 10.1021/jm980204e | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
Data from ChEMBL 36 via Core Engine