Compound Detail
CHEMBL492437
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C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCNCC5)c4)ccc3F)c2)CCN1
Basic Information
| ChEMBL ID | CHEMBL492437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTPFTSZCIOVABV-QHCPKHFHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
3.62
ALogP
5
HBA
3
HBD
59.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 9.8 | 9.8 | 0.2 | 2 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 7.2 | 7.2 | 63.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Kd | = | 0.1585 | nM | 9.8 | Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO... | 19243945 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 0.1585 | nM | 9.8 | Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells asse... | 18798607 |
| Muscarinic acetylcholine receptor M1 | Kd | = | 1.0 | nM | 9.0 | Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells asse... | 18798607 |
| Muscarinic acetylcholine receptor M2 | Kd | = | 63.1 | nM | 7.2 | Antagonist activity at cloned muscarinic M2 receptor-Gqi5 chimeric protein expre... | 18798607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243945 | 10.1016/j.bmcl.2009.01.098 | Muscarinic acetylcholine receptor M3 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptor M3 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptor M1 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptor M2 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
| 18798607 | 10.1021/jm800935u | Muscarinic acetylcholine receptor M1 and M3 | 1 |
Data from ChEMBL 36 via Core Engine