Compound Detail
CHEMBL365956
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Basic Information
| ChEMBL ID | CHEMBL365956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWDCLEHDNICBMI-JGVFFNPUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
269.1
MW (Da)
1.32
ALogP
3
HBA
1
HBD
34.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.51
Ki 2 meas. best 9.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 9.94 | 9.94 | 0.1 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| Neuronal acetylcholine receptor subunit alpha-3 CHEMBL3068 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 6.4 | 6.4 | 401.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 0.116 | nM | 9.94 | Displacement of [3H]cytisine from rat alpha4beta2 nAChR in rat brain cell membra... | 20880707 |
| Neuronal acetylcholine receptor; alpha4/beta2 | IC50 | = | 0.309 | nM | 9.51 | Displacement of [3H]epibatidine from rat alpha4beta2 nAChR | 20493692 |
| Neuronal acetylcholine receptor subunit alpha-3 | IC50 | = | 15.6 | nM | 7.81 | Displacement of [3H]epibatidine from alpha3 nAChR in human IMR32 cells | 19576766 |
| Neuronal acetylcholine receptor; alpha3/beta4 | IC50 | = | 15.6 | nM | 7.81 | Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in IMR32 cells | 20043678 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 401.1 | nM | 6.4 | Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in rat brain cell mem... | 20880707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 4 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| 16033252 | 10.1021/jm040219e | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5303304 | U2OS | 1 |
| 20880707 | 10.1016/j.bmcl.2010.09.017 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 20880707 | 10.1016/j.bmcl.2010.09.017 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 20493692 | 10.1016/j.bmcl.2010.04.092 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 20043678 | 10.1021/jm9015075 | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 19576766 | 10.1016/j.bmcl.2009.06.059 | Neuronal acetylcholine receptor subunit alpha-3 | 1 |
| 16033252 | 10.1021/jm040219e | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine