Compound Detail
CHEMBL2386162
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Basic Information
| ChEMBL ID | CHEMBL2386162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNNRWIBSGBMYRF-ZFWWWQNUSA-N |
4
Targets
4
Activities
2
Assay Types
14
PK Parameters
15
Publications
0
Known Names
Molecular Properties
278.4
MW (Da)
2.80
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Ki 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2251.7 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1150.91 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 167.04 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 69.88 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 120.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 503.0 | nM | Canis lupus familiaris |
| Cmax | 65.0 | nM | Rattus norvegicus |
| F | 47.0 | % | Canis lupus familiaris |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 4.6 | hr | Canis lupus familiaris |
| T1/2 | 0.84 | hr | Rattus norvegicus |
| Tmax | 1.3 | hr | Canis lupus familiaris |
| Tmax | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 0.16 | nM | 9.8 | Displacement of [3H]-citalopram from Sprague-Dawley rat brain SERT after 1 hr | 24900709 |
| Unchecked | Ki | = | 0.23 | nM | 9.64 | Displacement of [3H]-nisoxetine from Sprague-Dawley rat brain NET after 1 hr | 24900709 |
| Sodium-dependent serotonin transporter | IC50 | = | 1.9 | nM | 8.72 | Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after... | 24900709 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 6.9 | nM | 8.16 | Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after ... | 24900709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900709 | 10.1021/ml400049p | Rattus norvegicus | 14 |
| 24900709 | 10.1021/ml400049p | Canis familiaris | 8 |
| 24900709 | 10.1021/ml400049p | Sodium-dependent serotonin transporter | 3 |
| 24900709 | 10.1021/ml400049p | Unchecked | 3 |
| 24900709 | 10.1021/ml400049p | Sodium-dependent noradrenaline transporter | 2 |
| 24900709 | 10.1021/ml400049p | Cytochrome P450 2D6 | 2 |
| 24900709 | 10.1021/ml400049p | Cytochrome P450 2C9 | 2 |
| 24900709 | 10.1021/ml400049p | Cytochrome P450 3A4 | 2 |
| 24900709 | 10.1021/ml400049p | Liver microsomes | 2 |
| 24900709 | 10.1021/ml400049p | Serum | 1 |
| 24900709 | 10.1021/ml400049p | Nucleic Acid | 1 |
| 24900709 | 10.1021/ml400049p | Plasma | 1 |
| 24900709 | 10.1021/ml400049p | Brain | 1 |
| 24900709 | 10.1021/ml400049p | Cytochrome P450 1A2 | 1 |
| 24900709 | 10.1021/ml400049p | Liver | 1 |
Data from ChEMBL 36 via Core Engine