Compound Detail
CHEMBL2059588
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CC(C)n1nc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL2059588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFMYMJOHTZZBTL-LRSLUSHPSA-N |
1
Targets
2
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
1.28
ALogP
8
HBA
2
HBD
111.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.4
Ki 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| 5-hydroxytryptamine receptor 4 CHEMBL1875 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 240.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 65.7 | nM | Rattus norvegicus |
| F | 36.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 7.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 4 | EC50 | = | 0.3981 | nM | 9.4 | Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-lev... | 22683222 |
| 5-hydroxytryptamine receptor 4 | Ki | = | 2.512 | nM | 8.6 | 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 | Rattus norvegicus | 4 |
| 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