Compound Detail
CHEMBL342805
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NC(=O)OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL342805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHGLEKXSQXRAFZ-SANMLTNESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.57
ALogP
7
HBA
3
HBD
114.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.33
EC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 8.03 | 8.03 | 9.3 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | IC50 | = | 4.7 | nM | 8.33 | Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expresse... | 10585208 |
| 5-hydroxytryptamine receptor 1D | EC50 | = | 9.3 | nM | 8.03 | Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-... | 10585208 |
| 5-hydroxytryptamine receptor 1B | IC50 | = | 120.0 | nM | 6.92 | 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