Compound Detail
CHEMBL1910864
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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)c(Cl)cc2Cl)C1
Basic Information
| ChEMBL ID | CHEMBL1910864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHFOPISWTBENTQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
5.79
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.38
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.14 | 8.14 | 7.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 115.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 107.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 186.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.75 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 7.3 | nM | 8.14 | Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells a... | 21870878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21870878 | 10.1021/jm200884j | Muscarinic acetylcholine receptor M3 | 2 |
| 21870878 | 10.1021/jm200884j | Liver microsomes | 2 |
| 21870878 | 10.1021/jm200884j | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine