Compound Detail
CHEMBL360322
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C[C@@H]1C[C@@]2(NCCS2)[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 | CHEMBL360322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLDBWOUPHZGCJG-IGACXKNBSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
589.8
MW (Da)
2.67
ALogP
10
HBA
3
HBD
123.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 |
| A549 CHEMBL392 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| U373 MG CHEMBL615024 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
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 |
| A549 | IC50 | = | 5.0 | nM | 8.3 | Concentration required for 50% growth inhibition of human A549 cancer cell lines... | 15689169 |
| LoVo | IC50 | = | 17.0 | nM | 7.77 | Concentration required for 50% growth inhibition of human LoVo cancer cell lines... | 15689169 |
| HCT-15 | IC50 | = | 27.0 | nM | 7.57 | Concentration required for 50% growth inhibition of human HCT-15 cancer cell lin... | 15689169 |
| U373 MG | IC50 | = | 32.0 | nM | 7.5 | Concentration required for 50% growth inhibition of human U373 cancer cell lines... | 15689169 |
| Neurogenic locus notch homolog protein 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi... | 28817274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28817274 | 10.1021/acs.jnatprod.7b00282 | Neurogenic locus notch homolog protein 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 |
| 15689169 | 10.1021/jm049405a | Sus scrofa | 1 |
Data from ChEMBL 36 via Core Engine