Compound Detail
CHEMBL83426
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CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL83426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIOPDYCPXKKNRJ-KJWPAHLWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.50
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.3
IC50 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1D | EC50 | = | 0.5 | nM | 9.3 | Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably tra... | 10498195 |
| 5-hydroxytryptamine receptor 1D | IC50 | = | 0.9 | nM | 9.05 | Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D recepto... | 10498195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498195 | 10.1016/s0960-894x(99)00409-6 | 5-hydroxytryptamine receptor 1D | 3 |
| 10498195 | 10.1016/s0960-894x(99)00409-6 | Serotonin 1 receptors; 5-HT1B & 5-HT1D | 1 |
| 10498195 | 10.1016/s0960-894x(99)00409-6 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine