Compound Detail
CHEMBL243001
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Basic Information
| ChEMBL ID | CHEMBL243001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRKXOBMDEXCHHD-SFHVURJKSA-N |
5
Targets
6
Activities
2
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
4.76
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 CHEMBL4616 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Ghrelin receptor CHEMBL5015 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 141.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.8 | 5.795 | 1600.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.5 | - | - |
| AUC | 1300.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 31.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.41 | mL.min-1.g-1 | Homo sapiens |
| CL | 10.47 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| Cmax | 220.0 | nM | Rattus norvegicus |
| Cmax | 268.61 | nM | Rattus norvegicus |
| Cmax | 195.36 | nM | Rattus norvegicus |
| Cmax | 3400.0 | nM | Mus musculus |
| F | 85.0 | % | Rattus norvegicus |
| T1/2 | 19.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Growth hormone secretagogue receptor type 1 | Ki | = | 4.0 | nM | 8.4 | Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a ... | 22342626 |
| Ghrelin receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F... | 17887659 |
| Unchecked | IC50 | = | 141.0 | nM | 6.85 | Antagonist activity at mouse GSH-R1a receptor expressed in HEK293 cells assessed... | 22342626 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human Erg by patch clamp assay | 22342626 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1621.81 | nM | 5.79 | Inhibition of human Erg by patch clamp assay | 22342626 |
| Cytochrome P450 2D6 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP2D6 | 17887659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17887659 | 10.1021/jm070071+ | Rattus norvegicus | 6 |
| 17887659 | 10.1021/jm070071+ | Mus musculus | 4 |
| 17887659 | 10.1021/jm070071+ | ADMET | 4 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 3 |
| 17887659 | 10.1021/jm070071+ | Growth hormone secretagogue receptor type 1 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22342626 | 10.1016/j.bmcl.2012.01.078 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 17887659 | 10.1021/jm070071+ | Unchecked | 1 |
| 17887659 | 10.1021/jm070071+ | Ghrelin receptor | 1 |
| 22342626 | 10.1016/j.bmcl.2012.01.078 | Muscarinic acetylcholine receptor M1 | 1 |
| 22342626 | 10.1016/j.bmcl.2012.01.078 | 5-hydroxytryptamine receptor 2B | 1 |
| 22342626 | 10.1016/j.bmcl.2012.01.078 | Growth hormone secretagogue receptor type 1 | 1 |
| 17887659 | 10.1021/jm070071+ | Cytochrome P450 2D6 | 1 |
| 17887659 | 10.1021/jm070071+ | Motilin receptor | 1 |
| 17887659 | 10.1021/jm070071+ | 5-hydroxytryptamine receptor 2B | 1 |
| 17887659 | 10.1021/jm070071+ | 5-hydroxytryptamine receptor 2A | 1 |
| 17887659 | 10.1021/jm070071+ | Brain | 1 |
| 17887659 | 10.1021/jm070071+ | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine