Compound Detail
CHEMBL2323579
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CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
Basic Information
| ChEMBL ID | CHEMBL2323579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQPYDZQJBICVMH-SYYKKAFVSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
2.65
ALogP
5
HBA
1
HBD
60.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
EC50 1 meas. best 8.85
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 1.0 | nM | 9.0 | Displacement of [125I](+/-)DOI from human 5-HT2B receptor transfected in CHO cel... | 23606928 |
| D(2) dopamine receptor | EC50 | = | 1.4 | nM | 8.85 | Partial agonist activity at human D2 receptor transfected in HTLA cells measured... | 23606928 |
| 5-hydroxytryptamine receptor 2B | IC50 | = | 22.0 | nM | 7.66 | Antagonist activity at human 5-HT2B receptor transfected in CHO cell assessed as... | 23606928 |
| 5-hydroxytryptamine receptor 2A | IC50 | = | 11500.0 | nM | 4.94 | Antagonist activity at human 5-HT2A receptor assessed as decrease in agonist-ind... | 23606928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23606928 | 10.1021/ml3003814 | 5-hydroxytryptamine receptor 2B | 5 |
| 23606928 | 10.1021/ml3003814 | D(2) dopamine receptor | 2 |
| 23606928 | 10.1021/ml3003814 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine