Compound Detail
CHEMBL175806
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C[C@@H]1C[C@@]2(N=C(N)CS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL175806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHKLDCGHXADNGS-DJHKYUSNSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
2.44
ALogP
11
HBA
3
HBD
149.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| U373 MG CHEMBL615024 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4131 | IC50 | 7.17 | 7.17 | 68.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4.0 | nM | 8.4 | Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin... | 15689169 |
| LoVo | IC50 | = | 10.0 | nM | 8.0 | Concentration required for 50% growth inhibition of human LoVo cancer cell lines... | 15689169 |
| A549 | IC50 | = | 25.0 | nM | 7.6 | Concentration required for 50% growth inhibition of human A549 cancer cell lines... | 15689169 |
| HCT-15 | IC50 | = | 28.0 | nM | 7.55 | Concentration required for 50% growth inhibition of human HCT-15 cancer cell lin... | 15689169 |
| U373 MG | IC50 | = | 40.0 | nM | 7.4 | Concentration required for 50% growth inhibition of human U373 cancer cell lines... | 15689169 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 68.0 | nM | 7.17 | In vitro inhibitory activity against porcine Na+/K+-ATPase | 15689169 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 68.0 | nM | 7.17 | In vitro inhibitory activity against porcine Na+/K+-ATPase | 15689169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689169 | 10.1021/jm049405a | Sodium/potassium-transporting ATPase subunit alpha-1 | 2 |
| 15689169 | 10.1021/jm049405a | NON-PROTEIN TARGET | 1 |
| 15689169 | 10.1021/jm049405a | U373 MG | 1 |
| 15689169 | 10.1021/jm049405a | HCT-15 | 1 |
| 15689169 | 10.1021/jm049405a | LoVo | 1 |
| 15689169 | 10.1021/jm049405a | A549 | 1 |
| 15689169 | 10.1021/jm049405a | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine