Compound Detail
CHEMBL1830887
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Basic Information
| ChEMBL ID | CHEMBL1830887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKELNYPZMKZDOL-MRXNPFEDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 3 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.68 | 6.68 | 211.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.55 | 6.38 | 283.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 211.0 | nM | 6.68 | Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells | 21916421 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 283.0 | nM | 6.55 | Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells | 21916421 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 611.0 | nM | 6.21 | Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of n... | 21916421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21916421 | 10.1021/jm200733r | Sodium-dependent noradrenaline transporter | 2 |
| 21916421 | 10.1021/jm200733r | Sodium-dependent serotonin transporter | 1 |
| 21916421 | 10.1021/jm200733r | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine