Compound Detail
CHEMBL575456
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Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)C(O)=C3C(C)C)/C(=C/N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)C(O)=C2C(C)C
Basic Information
| ChEMBL ID | CHEMBL575456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVNKIYDSILCLGI-BDXXZCQXSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
906.9
MW (Da)
6.26
ALogP
16
HBA
10
HBD
306.3
PSA (Ų)
0.04
QED
4
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.06 | 4.885 | 8700.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.88 | 4.7033 | 13300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 8700.0 | nM | 5.06 | Anticancer activity against human HeLa cells after 48 hrs by MTT assay | 19447525 |
| NON-PROTEIN TARGET | IC50 | = | 13300.0 | nM | 4.88 | Anticancer activity against human U87 cells after 48 hrs by MTT assay | 19447525 |
| NON-PROTEIN TARGET | IC50 | = | 19000.0 | nM | 4.72 | Anticancer activity against human M85 cells after 48 hrs by MTT assay | 19447525 |
| HeLa | IC50 | = | 19600.0 | nM | 4.71 | Anticancer activity against human HeLa cells after 48 hrs by MTT assay | 19447525 |
| NON-PROTEIN TARGET | IC50 | = | 30600.0 | nM | 4.51 | Anticancer activity against human U87 cells after 48 hrs by MTT assay | 19447525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447525 | 10.1016/j.ejmech.2009.04.025 | Unchecked | 8 |
| 19447525 | 10.1016/j.ejmech.2009.04.025 | HeLa | 6 |
| 19447525 | 10.1016/j.ejmech.2009.04.025 | NON-PROTEIN TARGET | 4 |
Data from ChEMBL 36 via Core Engine