Compound Detail
CHEMBL178993
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C[C@@H]1C[C@@]2(NC(=O)CS2)C2(O)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54CO)C[C@H]3O[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL178993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFLITNATXCDEAV-AZGMHVQESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
619.8
MW (Da)
2.24
ALogP
10
HBA
4
HBD
143.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A549 CHEMBL392 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| U373 MG CHEMBL615024 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4131 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3.0 | nM | 8.52 | Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin... | 15689169 |
| A549 | IC50 | = | 8.0 | nM | 8.1 | Concentration required for 50% growth inhibition of human A549 cancer cell lines... | 15689169 |
| U373 MG | IC50 | = | 9.0 | nM | 8.05 | Concentration required for 50% growth inhibition of human U373 cancer cell lines... | 15689169 |
| LoVo | IC50 | = | 10.0 | nM | 8.0 | Concentration required for 50% growth inhibition of human LoVo cancer cell lines... | 15689169 |
| HCT-15 | IC50 | = | 24.0 | nM | 7.62 | Concentration required for 50% growth inhibition of human HCT-15 cancer cell lin... | 15689169 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 75.0 | nM | 7.12 | In vitro inhibitory activity against porcine Na+/K+-ATPase | 15689169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689169 | 10.1021/jm049405a | NON-PROTEIN TARGET | 22 |
| 15689169 | 10.1021/jm049405a | A549 | 2 |
| 15689169 | 10.1021/jm049405a | LoVo | 2 |
| 15689169 | 10.1021/jm049405a | HCT-15 | 2 |
| 15689169 | 10.1021/jm049405a | U373 MG | 2 |
| 15689169 | 10.1021/jm049405a | MIA PaCa-2 | 1 |
| 15689169 | 10.1021/jm049405a | ZR-75-1 | 1 |
| 15689169 | 10.1021/jm049405a | HT-29 | 1 |
| 15689169 | 10.1021/jm049405a | DLD-1 | 1 |
| 15689169 | 10.1021/jm049405a | Malme-3M | 1 |
| 15689169 | 10.1021/jm049405a | SK-MEL-28 | 1 |
| 15689169 | 10.1021/jm049405a | PANC-1 | 1 |
| 15689169 | 10.1021/jm049405a | CFPAC-1 | 1 |
| 15689169 | 10.1021/jm049405a | BXPC-3 | 1 |
| 15689169 | 10.1021/jm049405a | A204 | 1 |
| 15689169 | 10.1021/jm049405a | MES-SA | 1 |
| 15689169 | 10.1021/jm049405a | HT-1080 | 1 |
| 15689169 | 10.1021/jm049405a | MDA-MB-231 | 1 |
| 15689169 | 10.1021/jm049405a | BT-20 | 1 |
| 15689169 | 10.1021/jm049405a | Hs-578T | 1 |
Data from ChEMBL 36 via Core Engine