Compound Detail
CHEMBL1173279
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Basic Information
| ChEMBL ID | CHEMBL1173279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHBAFJPTWCEURK-IINYFYTJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
1.63
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma CHEMBL1907588 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK293 cells... | 20509659 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at alpha4beta2 nicotinic receptor in human SH-EP1 cells asse... | 20509659 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 11000.0 | nM | 4.96 | Antagonist activity at alpha3beta4 nicotinic receptor in human SH-SY5Y cells ass... | 20509659 |
| Sodium-dependent dopamine transporter | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK293 cells after... | 20509659 |
| Acetylcholine receptor; alpha1/beta1/delta/gamma | IC50 | = | 49000.0 | nM | 4.31 | Antagonist activity at alpha-1-beta-1-gamma-delta nicotinic receptor in human TE... | 20509659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20509659 | 10.1021/jm1003232 | Mus musculus | 6 |
| 20509659 | 10.1021/jm1003232 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 2 |
| 20509659 | 10.1021/jm1003232 | Neuronal acetylcholine receptor; alpha4/beta4 | 2 |
| 20509659 | 10.1021/jm1003232 | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 20509659 | 10.1021/jm1003232 | Neuronal acetylcholine receptor; alpha3/beta4 | 2 |
| 20509659 | 10.1021/jm1003232 | Unchecked | 1 |
| 20509659 | 10.1021/jm1003232 | Sodium-dependent serotonin transporter | 1 |
| 20509659 | 10.1021/jm1003232 | Sodium-dependent noradrenaline transporter | 1 |
| 20509659 | 10.1021/jm1003232 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine