Compound Detail
CHEMBL4087192
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C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C(O)c6cn(Cc7ccccc7)nn6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4087192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INQIVGLNOUFWRG-JZQFVJAUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
689.8
MW (Da)
-0.62
ALogP
14
HBA
9
HBD
231.2
PSA (Ų)
0.17
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 CHEMBL4106165 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculoviru... | 29291372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29291372 | 10.1021/acs.jmedchem.7b00925 | N+/K+ ATPase alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine