Compound Detail
CHEMBL28821
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Basic Information
| ChEMBL ID | CHEMBL28821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSBXDOYFPJDNNH-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
4.53
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.21
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.21 | 8.21 | 6.1 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.16 | 6.16 | 700.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 6.09 | nM | 8.21 | Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra... | 10585212 |
| Sodium-dependent dopamine transporter | Ki | = | 6.1 | nM | 8.21 | Binding affinity towards dopamine transporter (DAT) | 12657288 |
| Sodium-dependent dopamine transporter | IC50 | = | 7.03 | nM | 8.15 | Reuptake inhibition of [3H]-labeled dopamine (DA) in rat. | 10585212 |
| Sodium-dependent serotonin transporter | Ki | = | 700.0 | nM | 6.16 | Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55... | 10585212 |
| Sodium-dependent serotonin transporter | Ki | = | 700.0 | nM | 6.16 | Binding affinity towards rat serotonin transporter (SERT) | 12657288 |
| Sodium-dependent serotonin transporter | IC50 | = | 1480.0 | nM | 5.83 | Reuptake inhibition of [3H]-5-HT (5-HT) in rat. | 10585212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10585212 | 10.1021/jm990291q | Sodium-dependent dopamine transporter | 2 |
| 10585212 | 10.1021/jm990291q | Sodium-dependent serotonin transporter | 2 |
| 10585212 | 10.1021/jm990291q | Monoamine transporters; serotonin & dopamine | 2 |
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Sodium-dependent dopamine transporter | 1 |
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Sodium-dependent serotonin transporter | 1 |
| 12657288 | 10.1016/s0960-894x(03)00108-2 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine