Compound Detail
CHEMBL366970
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C[C@@H]1C[C@@]2(NC(=O)CS2)C2(O)O[C@@H]3C[C@@]4(COS(C)(=O)=O)[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 | CHEMBL366970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOOAGKHIDJPHCO-DSENHUGTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
697.9
MW (Da)
2.22
ALogP
12
HBA
3
HBD
166.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.47 | 5.47 | 3417.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.44 | 5.44 | 3652.0 | 1 |
| U373 MG CHEMBL615024 | IC50 | 5.14 | 5.14 | 7310.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.08 | 5.08 | 8392.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3417.0 | nM | 5.47 | Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin... | 15689169 |
| A549 | IC50 | = | 3652.0 | nM | 5.44 | Concentration required for 50% growth inhibition of human A549 cancer cell lines... | 15689169 |
| U373 MG | IC50 | = | 7310.0 | nM | 5.14 | Concentration required for 50% growth inhibition of human U373 cancer cell lines... | 15689169 |
| LoVo | IC50 | = | 8392.0 | nM | 5.08 | Concentration required for 50% growth inhibition of human LoVo cancer cell lines... | 15689169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 15689169 | 10.1021/jm049405a | Sus scrofa | 1 |
Data from ChEMBL 36 via Core Engine