Compound Detail
CHEMBL542501
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Basic Information
| ChEMBL ID | CHEMBL542501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEKLEFLNJKLESJ-LMRHVHIWSA-N |
| Parent Compound | CHEMBL1191406 |
| Active Moiety | CHEMBL1191406 |
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
235.4
MW (Da)
2.74
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.4
Ki 3 meas. best 7.22
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Kd | 7.4 | 7.4 | 40.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Kd | 5.46 | 5.46 | 3430.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Kd | 4.67 | 4.67 | 21400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Kd | = | 40.0 | nM | 7.4 | Equilibrium dissociation constant (KD) for Competitive binding between [3H]- imi... | 9871604 |
| Sodium-dependent serotonin transporter | Ki | = | 60.0 | nM | 7.22 | Inhibition of [3H]5-HT reuptake into rat frontal cortex synaptosomes | 9871604 |
| Norepinephrine transporter | Ki | = | 830.0 | nM | 6.08 | Inhibition of [3H]- NE reuptake into rat hippocampal synaptosomes | 9871604 |
| Sodium-dependent dopamine transporter | Ki | = | 1200.0 | nM | 5.92 | Inhibition of [3H]- DA reuptake into rat striatal synaptosomes | 9871604 |
| Sodium-dependent noradrenaline transporter | Kd | = | 3430.0 | nM | 5.46 | Equilibrium dissociation constant (KD) for Competitive binding between [3H]- nis... | 9871604 |
| Sodium-dependent dopamine transporter | Kd | = | 21400.0 | nM | 4.67 | Equilibrium dissociation constant (KD) for Competitive binding between [3H]WIN-3... | 9871604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871604 | 10.1016/s0960-894x(98)00062-6 | Sodium-dependent serotonin transporter | 2 |
| 9871604 | 10.1016/s0960-894x(98)00062-6 | Sodium-dependent dopamine transporter | 2 |
| 9871604 | 10.1016/s0960-894x(98)00062-6 | Sodium-dependent noradrenaline transporter | 1 |
| 9871604 | 10.1016/s0960-894x(98)00062-6 | Glutamate NMDA receptor | 1 |
| 9871604 | 10.1016/s0960-894x(98)00062-6 | Norepinephrine transporter | 1 |
Data from ChEMBL 36 via Core Engine