Compound Detail
CHEMBL4079233
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
CCC(=O)NC1CN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)C1.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 | CHEMBL4079233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTDJUQMCJZLDRA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4115977 |
| Active Moiety | CHEMBL4115977 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
950.2
MW (Da)
8.12
ALogP
9
HBA
3
HBD
140.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 7.11 | 7.11 | 77.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.7079 | nM | 9.15 | Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... | 28388054 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 3.631 | nM | 8.44 | Displacement of [3H]NMS from human muscarinic acetylcholine receptor M4 expresse... | 28388054 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 7.079 | nM | 8.15 | Displacement of [3H]NMS from human muscarinic acetylcholine receptor M1 expresse... | 28388054 |
| Muscarinic acetylcholine receptor M5 | Ki | = | 77.62 | nM | 7.11 | Displacement of [3H]NMS from human muscarinic acetylcholine receptor M5 expresse... | 28388054 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 199.53 | nM | 6.7 | Displacement of [3H]NMS from human muscarinic acetylcholine receptor M3 expresse... | 28388054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28388054 | 10.1021/acs.jmedchem.6b01892 | Muscarinic acetylcholine receptor M3 | 1 |
| 28388054 | 10.1021/acs.jmedchem.6b01892 | Muscarinic acetylcholine receptor M4 | 1 |
| 28388054 | 10.1021/acs.jmedchem.6b01892 | Muscarinic acetylcholine receptor M5 | 1 |
| 28388054 | 10.1021/acs.jmedchem.6b01892 | Muscarinic acetylcholine receptor M1 | 1 |
| 28388054 | 10.1021/acs.jmedchem.6b01892 | Muscarinic acetylcholine receptor M2 | 1 |
| 28388054 | 10.1021/acs.jmedchem.6b01892 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine