Compound Detail
CHEMBL549449
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CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL549449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIGBLIZJFWVMDM-BKFWDETESA-N |
1
Targets
2
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
2.27
ALogP
7
HBA
1
HBD
95.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.8
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 7.4 | 7.4 | 39.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 183.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 62.53 | nM | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 0.6833 | hr | Rattus norvegicus |
| T1/2 | 7.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as a... | 19663444 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 39.81 | nM | 7.4 | Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells... | 19663444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19663444 | 10.1021/jm900881j | Rattus norvegicus | 4 |
| 19663444 | 10.1021/jm900881j | 5-hydroxytryptamine receptor 4 | 3 |
| 19663444 | 10.1021/jm900881j | Unchecked | 1 |
| 19663444 | 10.1021/jm900881j | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19663444 | 10.1021/jm900881j | Caco-2 | 1 |
| 19663444 | 10.1021/jm900881j | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine