Compound Detail
CHEMBL3087950
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O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)NCCNC(=O)c1cnccn1
Basic Information
| ChEMBL ID | CHEMBL3087950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNSUTEZULRGESR-HSQDXKERSA-O |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
2.70
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 8.5 | 8.5 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 74.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | IC50 | = | 3.162 | nM | 8.5 | Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 c... | 24144851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24144851 | 10.1016/j.bmcl.2013.09.092 | Liver microsome | 1 |
| 24144851 | 10.1016/j.bmcl.2013.09.092 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine