Compound Detail
CHEMBL497763
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C[C@@H]1O[C@H](N2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3ccccc32)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL497763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBEFXYWZZIGBES-JWNQISLCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
0.88
ALogP
8
HBA
5
HBD
134.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.81 | 4.81 | 15400.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 4.81 | 4.81 | 15530.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.77 | 4.77 | 17030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5637 | IC50 | = | 15530.0 | nM | 4.81 | Antiproliferative activity against human 5637 cells after 96 hrs by crystal viol... | 18434163 |
| NON-PROTEIN TARGET | IC50 | = | 15400.0 | nM | 4.81 | Antiproliferative activity against human KYSE70 cells after 96 hrs by crystal vi... | 18434163 |
| MCF7 | IC50 | = | 17030.0 | nM | 4.77 | Antiproliferative activity against human MCF7 cells after 96 hrs by crystal viol... | 18434163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18434163 | 10.1016/j.bmc.2008.04.003 | MCF7 | 1 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | A-427 | 1 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | 5637 | 1 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine