Compound Detail
CHEMBL2112068
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CCN1C[C@]2(COC(=O)c3cc(I)ccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)[C@@H]14
Basic Information
| ChEMBL ID | CHEMBL2112068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMDRDNRMRZWDNG-BOIFRQPMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
808.7
MW (Da)
2.64
ALogP
11
HBA
2
HBD
144.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980 | Ki | 8.89 | 8.845 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 1.3 | nM | 8.89 | Binding affinity against alpha-7 nAChR (nicotinic acetylcholine receptor) using ... | 10649969 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 1.6 | nM | 8.8 | Binding affinity against alpha7 nAChR (nicotinic acetylcholine receptor) using [... | 10649969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649969 | 10.1021/jm990544f | Neuronal acetylcholine receptor subunit alpha-7 | 3 |
Data from ChEMBL 36 via Core Engine