Compound Detail
CHEMBL4862098
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CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=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 | CHEMBL4862098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VQCZOBZKBAZEJU-OUOHYALTSA-N |
| Parent Compound | CHEMBL5028512 |
| Active Moiety | CHEMBL5028512 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
931.2
MW (Da)
-0.49
ALogP
13
HBA
10
HBD
292.6
PSA (Ų)
0.04
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.03 | 9.03 | 0.9 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 7.39 | 7.39 | 40.7 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 7.22 | 7.22 | 60.3 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 5.24 | 5.24 | 5754.4 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 4.98 | 4.98 | 10471.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.9333 | nM | 9.03 | Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 40.74 | nM | 7.39 | Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 60.26 | nM | 7.22 | Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 5754.4 | nM | 5.24 | Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 10471.29 | nM | 4.98 | Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell... | 33571911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 M2 | 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