Compound Detail
CHEMBL1204009
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CCOC(=O)CCc1ccc(OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c(C#N)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL1204009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFWPZKFWNGLFCD-UFTMZEDQSA-N |
| Parent Compound | CHEMBL583889 |
| Active Moiety | CHEMBL583889 |
7
Targets
8
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.56
ALogP
6
HBA
2
HBD
91.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor CHEMBL1878 | IC50 | 10.47 | 10.47 | 0.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1257.9 | nM | Canis lupus familiaris |
| F | 9.5 | % | Rattus norvegicus |
| F | 9.1 | % | Canis lupus familiaris |
| MRT | 0.7 | hr | Rattus norvegicus |
| MRT | 1.37 | hr | Canis lupus familiaris |
| T1/2 | 0.88 | hr | Rattus norvegicus |
| T1/2 | 1.23 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Extracellular calcium-sensing receptor | IC50 | = | 0.034 | nM | 10.47 | Antagonist activity at human calcium receptor expressed in HEK293 4.0-7 cells as... | 19821575 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human ERG | 19821575 |
| Cytochrome P450 2D6 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CYP2D6 | 19821575 |
| Beta-2 adrenergic receptor | IC50 | = | 14.0 | nM | 7.85 | Inhibition of beta2 adrenergic receptor | 19821575 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 37.0 | nM | 7.43 | Inhibition of NET | 19821575 |
| Sodium-dependent dopamine transporter | IC50 | = | 59.0 | nM | 7.23 | Inhibition of DAT | 19821575 |
| Sodium-dependent serotonin transporter | IC50 | = | 78.0 | nM | 7.11 | Inhibition of SERT | 19821575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19821575 | 10.1021/jm900563e | Canis familiaris | 5 |
| 19821575 | 10.1021/jm900563e | Rattus norvegicus | 3 |
| 19821575 | 10.1021/jm900563e | Extracellular calcium-sensing receptor | 2 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent noradrenaline transporter | 1 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent dopamine transporter | 1 |
| 19821575 | 10.1021/jm900563e | Sodium-dependent serotonin transporter | 1 |
| 19821575 | 10.1021/jm900563e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19821575 | 10.1021/jm900563e | Cytochrome P450 2D6 | 1 |
| 19821575 | 10.1021/jm900563e | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine