Compound Detail
CHEMBL2059581
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COC[C@@H]1CCCN1CC(O)CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)c1nn(C(C)C)c3ccccc13)C2
Basic Information
| ChEMBL ID | CHEMBL2059581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLXHPHYAICJTQV-PCFDSBEJSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.7
MW (Da)
2.81
ALogP
7
HBA
2
HBD
82.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.6
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 2.512 | nM | 8.6 | Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-lev... | 22683222 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in ... | 22683222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22683222 | 10.1016/j.bmcl.2012.05.034 | 5-hydroxytryptamine receptor 4 | 3 |
| 22683222 | 10.1016/j.bmcl.2012.05.034 | Unchecked | 1 |
| 22683222 | 10.1016/j.bmcl.2012.05.034 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22683222 | 10.1016/j.bmcl.2012.05.034 | Liver microsomes | 1 |
| 22683222 | 10.1016/j.bmcl.2012.05.034 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine