Compound Detail
CHEMBL4072200
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COCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](O[C@H]2C[C@H]3OC(C)(C)OC[C@]34[C@@H]3[C@@H](CC[C@]4(O)C2)[C@@]2(O)CC[C@H](C#N)[C@@]2(C)C[C@H]3OCOC)O[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4072200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAFVLDMLBXOGKL-YPRSVCICSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
695.9
MW (Da)
3.38
ALogP
13
HBA
2
HBD
156.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 CHEMBL4106165 | IC50 | 7.48 | 7.48 | 33.0 | 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 | = | 33.0 | nM | 7.48 | 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