Compound Detail
CHEMBL574976
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Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC1CC1)C(=O)C(O)=C3C(C)C)/C(=C/NC1CC1)C(=O)C(O)=C2C(C)C
Basic Information
| ChEMBL ID | CHEMBL574976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USMHSUMBECSGPI-GACBQCINSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
6.58
ALogP
8
HBA
6
HBD
139.1
PSA (Ų)
0.20
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.87 | 4.56 | 13500.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.76 | 4.67 | 17400.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 13500.0 | nM | 4.87 | Anticancer activity against human HeLa cells after 48 hrs by MTT assay | 19447525 |
| NON-PROTEIN TARGET | IC50 | = | 17400.0 | nM | 4.76 | Anticancer activity against human M85 cells after 48 hrs by MTT assay | 19447525 |
| NON-PROTEIN TARGET | IC50 | = | 17500.0 | nM | 4.76 | Anticancer activity against human M85 cells after 48 hrs by MTT assay | 19447525 |
| NON-PROTEIN TARGET | IC50 | = | 32400.0 | nM | 4.49 | Anticancer activity against human U87 cells after 48 hrs by MTT assay | 19447525 |
| HeLa | IC50 | = | 55900.0 | nM | 4.25 | Anticancer activity against human HeLa cells after 48 hrs by MTT assay | 19447525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447525 | 10.1016/j.ejmech.2009.04.025 | HeLa | 6 |
| 19447525 | 10.1016/j.ejmech.2009.04.025 | Unchecked | 6 |
| 19447525 | 10.1016/j.ejmech.2009.04.025 | NON-PROTEIN TARGET | 4 |
Data from ChEMBL 36 via Core Engine