Compound Detail
CHEMBL2409629
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COCC[C@H]1C[C@@H]1c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2409629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSXOWKFXNQNAGM-FWFXJFDKSA-N |
| Parent Compound | CHEMBL3039976 |
| Active Moiety | CHEMBL3039976 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
2.21
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 7.54 | 7.125 | 28.5 | 2 |
| Neuronal acetylcholine receptor; alpha2/beta2 CHEMBL1907592 | Ki | 7.36 | 7.36 | 43.8 | 1 |
| Neuronal acetylcholine receptor; alpha3/beta2 CHEMBL1907587 | Ki | 5.68 | 5.68 | 2094.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 28.5 | nM | 7.54 | Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillati... | 23734673 |
| Neuronal acetylcholine receptor; alpha2/beta2 | Ki | = | 43.8 | nM | 7.36 | Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillati... | 23734673 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 193.8 | nM | 6.71 | Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liqui... | 23734673 |
| Neuronal acetylcholine receptor; alpha3/beta2 | Ki | = | 2094.0 | nM | 5.68 | Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillati... | 23734673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23734673 | 10.1021/jm400510u | Neuronal acetylcholine receptor; alpha4/beta2 | 2 |
| 23734673 | 10.1021/jm400510u | Neuronal acetylcholine receptor; alpha3/beta2 | 1 |
| 23734673 | 10.1021/jm400510u | Neuronal acetylcholine receptor; alpha2/beta2 | 1 |
| 23734673 | 10.1021/jm400510u | Neuronal acetylcholine receptor; alpha4/beta4 | 1 |
| 23734673 | 10.1021/jm400510u | Neuronal acetylcholine receptor; alpha3/beta4 | 1 |
| 23734673 | 10.1021/jm400510u | Neuronal acetylcholine receptor; alpha2/beta4 | 1 |
Data from ChEMBL 36 via Core Engine