Compound Detail
CHEMBL423749
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CN(C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)[C@@H](CO)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL423749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMBJRUZFPZJMHR-MHZLTWQESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
3.81
ALogP
6
HBA
2
HBD
73.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
EC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 4.5 | nM | 8.35 | Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expresse... | 10585208 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 10.0 | nM | 8.0 | Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-... | 10585208 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 210.0 | nM | 6.68 | Binding affinity at cloned human 5-hydroxytryptamine 1B receptor stably expresse... | 10585208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10585208 | 10.1021/jm9910021 | 5-hydroxytryptamine receptor 1D | 3 |
| 10585208 | 10.1021/jm9910021 | 5-hydroxytryptamine receptor 1B | 1 |
| 10585208 | 10.1021/jm9910021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine