Compound Detail
CHEMBL4858774
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CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4858774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGRILCAPJREQOW-ROVXKKNJSA-N |
| Parent Compound | CHEMBL5028275 |
| Active Moiety | CHEMBL5028275 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
889.1
MW (Da)
-1.66
ALogP
13
HBA
10
HBD
292.6
PSA (Ų)
0.05
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 7.09 | 7.01 | 81.3 | 2 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 5.34 | 5.34 | 4570.9 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.09 | 5.09 | 8128.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 81.28 | nM | 7.09 | Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 117.49 | nM | 6.93 | Antagonist activity at human muscarinic acetylcholine receptor M2 expressed in h... | 33571911 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 4570.88 | nM | 5.34 | Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 8128.31 | nM | 5.09 | 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 receptor M2 | 2 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
| 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 M3 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M4 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M5 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M2 and M4 | 1 |
| 33571911 | 10.1016/j.ejmech.2021.113159 | Muscarinic acetylcholine receptor M2 and M5 | 1 |
Data from ChEMBL 36 via Core Engine