Compound Detail
CHEMBL3323181
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Basic Information
| ChEMBL ID | CHEMBL3323181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLQQUDCJVQOCBW-OAQYLSRUSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
364.5
MW (Da)
4.32
ALogP
4
HBA
0
HBD
15.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 47.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 81.0 | % | Rattus norvegicus |
| F | 39.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]-RTI-55 from recombinant SERT (unknown origin) expressed i... | 25050161 |
| Sodium-dependent dopamine transporter | IC50 | = | 3.1 | nM | 8.51 | Displacement of [125I]-RTI-55 from recombinant DAT (unknown origin) expressed in... | 25050161 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 8.3 | nM | 8.08 | Displacement of [125I]-RTI-55 from recombinant NET (unknown origin) expressed in... | 25050161 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human ERG by patch-clamp assay | 25050161 |
| Cytochrome P450 2D6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2D6 (unknown origin) | 25050161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25050161 | 10.1021/ml500053b | Rattus norvegicus | 14 |
| 25050161 | 10.1021/ml500053b | Mus musculus | 5 |
| 25050161 | 10.1021/ml500053b | Cynomolgus monkey | 3 |
| 25050161 | 10.1021/ml500053b | Liver microsome | 2 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent dopamine transporter | 1 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent serotonin transporter | 1 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent noradrenaline transporter | 1 |
| 25050161 | 10.1021/ml500053b | Salmonella typhimurium | 1 |
| 25050161 | 10.1021/ml500053b | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25050161 | 10.1021/ml500053b | Nucleic Acid | 1 |
| 25050161 | 10.1021/ml500053b | No relevant target | 1 |
| 25050161 | 10.1021/ml500053b | Cytochrome P450 2D6 | 1 |
| 25050161 | 10.1021/ml500053b | Rhesus monkey | 1 |
Data from ChEMBL 36 via Core Engine