Compound Detail
CHEMBL500585
USCHARIN Enter ChEMBL ID:
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C[C@@H]1C[C@@]2(N=CCS2)[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 | CHEMBL500585 |
| Name | USCHARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DONIPVCAKBPJLH-IGACXKNBSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
3.15
ALogP
10
HBA
2
HBD
123.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.84
EC50 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 7.84 | 7.84 | 14.6 | 1 |
| Hs-578T CHEMBL614645 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 14.6 | nM | 7.84 | Cytotoxicity against human BT-549 cells assessed as reduction in cell viability ... | 32649211 |
| Hs-578T | IC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against human Hs-578T cells assessed as reduction in cell viability... | 32649211 |
| MDA-MB-231 | IC50 | = | 102.0 | nM | 6.99 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 32649211 |
| A549 | IC50 | = | 104.0 | nM | 6.98 | Cytotoxicity against human A549 cells by MTT assay | 26323871 |
| HeLa | IC50 | = | 275.0 | nM | 6.56 | Cytotoxicity against human HeLa cells by MTT assay | 26323871 |
| Neurogenic locus notch homolog protein 1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi... | 28817274 |
| Unchecked | EC50 | = | 910.0 | nM | 6.04 | Inhibition of porcine cerebral cortex Na+/K+-ATPase after 15 mins by ADP-Glo rea... | 32649211 |
Literature References
Data from ChEMBL 36 via Core Engine