Compound Detail
CHEMBL1794939
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CC(=O)O/N=C1\COC2(CCN(C)CC2)C1.O=C(O)/C=C\C(=O)O.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1794939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKVMHHMKKVAKNI-VXUMXCFMSA-N |
| Parent Compound | CHEMBL291027 |
| Active Moiety | CHEMBL291027 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
226.3
MW (Da)
0.79
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Muscarinic acetylcholine receptor CHEMBL1907609 | Ki | 4.35 | 4.35 | 44800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 190.0 | nM | 6.72 | Binding affinity against muscarinic acetylcholine receptor from rat brain crude ... | 7739014 |
| Muscarinic acetylcholine receptor | Ki | = | 44800.0 | nM | 4.35 | Binding affinity against muscarinic acetylcholine receptor from rat brain crude ... | 7739014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7739014 | 10.1021/jm00009a016 | Muscarinic acetylcholine receptor | 3 |
| 7739014 | 10.1021/jm00009a016 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine