Compound Detail
CHEMBL1783879
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CNCC/C=C/c1cccnc1.O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1783879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXHBEUKBZCMSIP-DKVWOUKWSA-N |
| Parent Compound | CHEMBL132966 |
| Active Moiety | CHEMBL132966 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
162.2
MW (Da)
1.70
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.08
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha-4/beta-2 CHEMBL3301382 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-6/beta-2 CHEMBL3885611 | Ki | 5.81 | 5.81 | 1550.0 | 1 |
| Nicotinic acetylcholine receptor alpha-4/beta-2 CHEMBL3301382 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinic acetylcholine receptor alpha-4/beta-2 | Ki | = | 25.0 | nM | 7.6 | Displacement of [125I]epibatidine from alpha4beta2* nAChR in C57BL/6J mouse cort... | 19560354 |
| Neuronal acetylcholine receptor subunit alpha-6/beta-2 | Ki | = | 1550.0 | nM | 5.81 | Displacement of [125I]-alpha-Conotoxin MII from alpha6beta2* nAChR in mouse olfa... | 19560354 |
| Nicotinic acetylcholine receptor alpha-4/beta-2 | EC50 | = | 8300.0 | nM | 5.08 | Activity at alpha4beta2*nAChR in mouse striatal synaptosomes assessed as alpha-c... | 19560354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19560354 | 10.1016/j.bmcl.2009.05.085 | Nicotinic acetylcholine receptor alpha-4/beta-2 | 3 |
| 19560354 | 10.1016/j.bmcl.2009.05.085 | Neuronal acetylcholine receptor subunit alpha-4/alpha-6/beta-2/beta-3 | 2 |
| 19560354 | 10.1016/j.bmcl.2009.05.085 | Neuronal acetylcholine receptor subunit alpha-3/beta-4 | 2 |
| 19560354 | 10.1016/j.bmcl.2009.05.085 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 19560354 | 10.1016/j.bmcl.2009.05.085 | Neuronal acetylcholine receptor subunit alpha-6/beta-2 | 1 |
| 19560354 | 10.1016/j.bmcl.2009.05.085 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine