Compound Detail
CHEMBL178933
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Cc1ccc(S(=O)(=O)OC[C@]23C[C@H]4OC5(O)[C@@H](O[C@H](C)C[C@@]56N=C(N)CS6)O[C@@H]4C[C@@H]2CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23CO)cc1
Basic Information
| ChEMBL ID | CHEMBL178933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPGRNLGWSLNIPM-HKONRYNASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
773.0
MW (Da)
4.20
ALogP
13
HBA
3
HBD
176.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LoVo CHEMBL614721 | IC50 | 5.97 | 5.97 | 1059.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.84 | 5.84 | 1434.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 5.24 | 5.24 | 5797.0 | 1 |
| U373 MG CHEMBL615024 | IC50 | 5.0 | 5.0 | 9955.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 1059.0 | nM | 5.97 | Concentration required for 50% growth inhibition of human LoVo cancer cell lines... | 15689169 |
| NON-PROTEIN TARGET | IC50 | = | 1434.0 | nM | 5.84 | Concentration required for 50% growth inhibition of human Hs 683 cancer cell lin... | 15689169 |
| A549 | IC50 | = | 2720.0 | nM | 5.57 | Concentration required for 50% growth inhibition of human A549 cancer cell lines... | 15689169 |
| HCT-15 | IC50 | = | 5797.0 | nM | 5.24 | Concentration required for 50% growth inhibition of human HCT-15 cancer cell lin... | 15689169 |
| U373 MG | IC50 | = | 9955.0 | nM | 5.0 | Concentration required for 50% growth inhibition of human U373 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