Compound Detail
CHEMBL4077606
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C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2c1cn(Cc2ccc(Cl)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4077606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRXGLBPLOHQBSY-HTXMBPOHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.1
MW (Da)
1.61
ALogP
9
HBA
6
HBD
152.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 CHEMBL4106165 | IC50 | 7.5 | 7.5 | 32.0 | 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 | = | 32.0 | nM | 7.5 | 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