Compound Detail
CHEMBL3323187
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Basic Information
| ChEMBL ID | CHEMBL3323187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKCCORFIPGKYKO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.5
MW (Da)
3.88
ALogP
4
HBA
2
HBD
35.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2D6 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2D6 (unknown origin) | 25050161 |
| Sodium-dependent dopamine transporter | IC50 | = | 1400.0 | nM | 5.85 | Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1... | 25050161 |
| Sodium-dependent serotonin transporter | IC50 | = | 2500.0 | nM | 5.6 | Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after ... | 25050161 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 9100.0 | nM | 5.04 | Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1... | 25050161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25050161 | 10.1021/ml500053b | Liver microsome | 2 |
| 25050161 | 10.1021/ml500053b | Nucleic Acid | 2 |
| 25050161 | 10.1021/ml500053b | Cytochrome P450 2D6 | 1 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent serotonin transporter | 1 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent dopamine transporter | 1 |
| 25050161 | 10.1021/ml500053b | Sodium-dependent noradrenaline transporter | 1 |
| 25050161 | 10.1021/ml500053b | Brain | 1 |
Data from ChEMBL 36 via Core Engine