Compound Detail
CHEMBL4857722
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CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4857722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTWDJSVHMPNRRJ-JQEZFIGASA-N |
| Parent Compound | CHEMBL5028407 |
| Active Moiety | CHEMBL5028407 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
675.8
MW (Da)
2.19
ALogP
8
HBA
7
HBD
201.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 8.61 | 8.61 | 2.5 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 7.61 | 7.61 | 24.6 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 7.33 | 7.33 | 46.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 2.455 | nM | 8.61 | Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 24.55 | nM | 7.61 | Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 46.77 | nM | 7.33 | Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... | 33571911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M1 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M2 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M4 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M2 and M4 | 1 |
Data from ChEMBL 36 via Core Engine