Compound Detail
CHEMBL1830885
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Basic Information
| ChEMBL ID | CHEMBL1830885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIKJCHWTULEUKX-CQSZACIVSA-N |
3
Targets
4
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
2.41
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.3 | 8.06 | 5.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.19 | 5.19 | 6410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 958.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1322.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 988.24 | nM | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 5.0 | nM | 8.3 | Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells | 21916421 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of n... | 21916421 |
| Sodium-dependent dopamine transporter | IC50 | = | 2190.0 | nM | 5.66 | Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells | 21916421 |
| Sodium-dependent serotonin transporter | IC50 | = | 6410.0 | nM | 5.19 | Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake | 21916421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21916421 | 10.1021/jm200733r | Rattus norvegicus | 18 |
| 21916421 | 10.1021/jm200733r | Sodium-dependent noradrenaline transporter | 2 |
| 21916421 | 10.1021/jm200733r | Unchecked | 2 |
| 21916421 | 10.1021/jm200733r | Sodium-dependent serotonin transporter | 1 |
| 21916421 | 10.1021/jm200733r | Sodium-dependent dopamine transporter | 1 |
| 21916421 | 10.1021/jm200733r | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine