Compound Detail
CHEMBL454244
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COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O4
Basic Information
| ChEMBL ID | CHEMBL454244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLAVQLXQQIQYSX-VAQNTZKMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
0.72
ALogP
12
HBA
4
HBD
162.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L5178Y CHEMBL614720 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L5178Y | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against mouse L5178Y cells by MTT assay | 28075580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8350086 | 10.1021/np50096a006 | Unchecked | 4 |
| 8350086 | 10.1021/np50096a006 | Raji | 4 |
| 8326318 | 10.1021/np50095a005 | A549 | 1 |
| 8326318 | 10.1021/np50095a005 | HCT-8 | 1 |
| 8326318 | 10.1021/np50095a005 | RPMI-7951 | 1 |
| 8326318 | 10.1021/np50095a005 | KB | 1 |
| 8326318 | 10.1021/np50095a005 | P388 | 1 |
| 8326318 | 10.1021/np50095a005 | TE-671 | 1 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | L5178Y | 1 |
Data from ChEMBL 36 via Core Engine