Compound Detail
CHEMBL420045
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O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2c(-n3cccn3)ncnc21
Basic Information
| ChEMBL ID | CHEMBL420045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWMZHFVRUBBCJI-DEOSSOPVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.78
ALogP
9
HBA
1
HBD
88.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 7.0 | 6.525 | 99.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 99.0 | nM | 7.0 | Effective concentration against Xenopus oocytes expressing guinea pig heart Na c... | 7629798 |
| Unchecked | EC50 | = | 900.0 | nM | 6.05 | Effective concentration against Xenopus oocytes expressing human heart Na channe... | 7629798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7629798 | 10.1021/jm00014a011 | Unchecked | 3 |
| 7629798 | 10.1021/jm00014a011 | Oryctolagus cuniculus | 2 |
| 7629798 | 10.1021/jm00014a011 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine