Compound Detail
CHEMBL522722
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O=C1/C(=C2/C(=O)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c3ccccc32)Nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL522722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCDKLHOJTFNOCL-LYFGPPHGSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
-0.15
ALogP
8
HBA
5
HBD
139.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.38 | 5.38 | 4220.0 | 2 |
| A-427 CHEMBL614515 | IC50 | 5.26 | 5.26 | 5550.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 4.97 | 4.97 | 10630.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.93 | 4.93 | 11830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 4220.0 | nM | 5.38 | Antiproliferative activity against human MCF7 cells after 96 hrs by crystal viol... | 18434163 |
| MCF7 | IC50 | = | 4220.0 | nM | 5.38 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition | 34161865 |
| A-427 | IC50 | = | 5550.0 | nM | 5.26 | Antiproliferative activity against human A427 cells after 96 hrs by crystal viol... | 18434163 |
| 5637 | IC50 | = | 10630.0 | nM | 4.97 | Antiproliferative activity against human 5637 cells after 96 hrs by crystal viol... | 18434163 |
| NON-PROTEIN TARGET | IC50 | = | 11830.0 | nM | 4.93 | Antiproliferative activity against human KYSE70 cells after 96 hrs by crystal vi... | 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 | 5637 | 1 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | NON-PROTEIN TARGET | 1 |
| 18434163 | 10.1016/j.bmc.2008.04.003 | A-427 | 1 |
| 34161865 | 10.1016/j.ejmech.2021.113652 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine