Compound Detail
CHEMBL4876453
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(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 | CHEMBL4876453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORHNRASLJVKVAU-WBVZDLBWSA-N |
| Parent Compound | CHEMBL5028997 |
| Active Moiety | CHEMBL5028997 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
831.1
MW (Da)
1.52
ALogP
11
HBA
8
HBD
234.3
PSA (Ų)
0.05
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.67 | 9.67 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 6.76 | 6.76 | 173.8 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 6.65 | 6.65 | 223.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.2138 | nM | 9.67 | Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 3.09 | nM | 8.51 | Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 3.802 | nM | 8.42 | Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 173.78 | nM | 6.76 | Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell... | 33571911 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 223.87 | nM | 6.65 | Displacement of [3H]-NMS from human muscarinic M5 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