Compound Detail
CHEMBL257602
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Basic Information
| ChEMBL ID | CHEMBL257602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYOJDMQJBPXCHG-GXTWGEPZSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
264.4
MW (Da)
2.00
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| Transporter CHEMBL6184 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 502.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.8 | mL.min-1.kg-1 | Homo sapiens |
| CL | 57.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 760.24 | nM | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 5.6 | nM | 8.25 | Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells | 18468895 |
| Transporter | IC50 | = | 6.4 | nM | 8.19 | Displacement of Levo[ring-2,5,6-3H]norepinephrine from rat synaptosomal NET expr... | 18954038 |
| Sodium-dependent serotonin transporter | IC50 | = | 27.0 | nM | 7.57 | Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from rat synaptosomal SER... | 18954038 |
| Sodium-dependent serotonin transporter | IC50 | = | 140.0 | nM | 6.85 | Inhibition of serotonin uptake at human SERT expressed in HEK293 cells | 18468895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18468895 | 10.1016/j.bmcl.2008.04.045 | No relevant target | 3 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Rattus norvegicus | 3 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Liver microsomes | 2 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Caco-2 | 2 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Brain | 2 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Nucleic Acid | 2 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Sodium-dependent noradrenaline transporter | 1 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Sodium-dependent serotonin transporter | 1 |
| 18468895 | 10.1016/j.bmcl.2008.04.045 | Sodium-dependent dopamine transporter | 1 |
| 18954038 | 10.1021/jm8009537 | Sodium-dependent serotonin transporter | 1 |
| 18954038 | 10.1021/jm8009537 | Sodium-dependent dopamine transporter | 1 |
| 18954038 | 10.1021/jm8009537 | Transporter | 1 |
| 18954038 | 10.1021/jm8009537 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine