Compound Detail
CHEMBL519652
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COc1cccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)c1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL519652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROCIDKGHPSNBKL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1187765 |
| Active Moiety | CHEMBL1187765 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
5.15
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Kd | = | 1.995 | nM | 8.7 | Antagonist activity at human cloned muscarinic M3 receptor expressed in CHO cell... | 19317446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317446 | 10.1021/jm801601v | Muscarinic acetylcholine receptor M3 | 2 |
Data from ChEMBL 36 via Core Engine