Compound Detail
CHEMBL1957004
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Basic Information
| ChEMBL ID | CHEMBL1957004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODQAANQNXCBEOY-INIZCTEOSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.55
ALogP
7
HBA
0
HBD
73.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.23
Ki 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 CHEMBL4616 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.23 | 6.23 | 587.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.79 | 4.79 | 16100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1172000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1171000.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.0 | ml.min/kg | Rattus norvegicus |
| Cmax | 1.87 | ng.hr/ml | Rattus norvegicus |
| Cmax | 0.52 | ng.hr/ml | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 3.01 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 | Ki | = | 3.1 | nM | 8.51 | Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a ... | 22342626 |
| Unchecked | IC50 | = | 587.0 | nM | 6.23 | Antagonist activity at mouse GSH-R1a receptor expressed in HEK293 cells assessed... | 22342626 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16100.0 | nM | 4.79 | Inhibition of human Erg by patch clamp assay | 22342626 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16218.1 | nM | 4.79 | Inhibition of human Erg by patch clamp assay | 22342626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22342626 | 10.1016/j.bmcl.2012.01.078 | Rattus norvegicus | 8 |
| 22342626 | 10.1016/j.bmcl.2012.01.078 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 3 |
| 22342626 | 10.1016/j.bmcl.2012.01.078 | Growth hormone secretagogue receptor type 1 | 1 |
| 22342626 | 10.1016/j.bmcl.2012.01.078 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine