Compound Detail
CHEMBL501808
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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(Nc1ccc4ccccc4c1)=CC3=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL501808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFBBDXSFRRARHR-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
6.31
ALogP
7
HBA
1
HBD
98.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 7.1 | 7.05 | 80.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Ehrlich CHEMBL614641 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 5.7 | 5.695 | 2000.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 4.13 | 4.13 | 73760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 18281125 |
| A-375 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human A375 cells | 20615584 |
| NON-PROTEIN TARGET | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against mouse EAC cells | 20615584 |
| Ehrlich | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against mouse Ehrlich ascites carcinoma cells after 24 hrs by MTT a... | 18281125 |
| HEp-2 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human Hep2 cells | 20615584 |
| HEp-2 | IC50 | = | 2040.0 | nM | 5.69 | Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay | 18281125 |
| PBMC | IC50 | = | 73760.0 | nM | 4.13 | Cytotoxicity against human PBMC cells after 24 hrs by MTT assay | 18281125 |
| PBMC | IC50 | = | 73800.0 | nM | 4.13 | Cytotoxicity against human PBMC | 20615584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18281125 | 10.1016/j.ejmech.2007.11.028 | Ehrlich | 5 |
| 18281125 | 10.1016/j.ejmech.2007.11.028 | Mus musculus | 2 |
| 18281125 | 10.1016/j.ejmech.2007.11.028 | A-375 | 1 |
| 18281125 | 10.1016/j.ejmech.2007.11.028 | HEp-2 | 1 |
| 18281125 | 10.1016/j.ejmech.2007.11.028 | PBMC | 1 |
| 20615584 | 10.1016/j.ejmech.2010.06.021 | A-375 | 1 |
| 20615584 | 10.1016/j.ejmech.2010.06.021 | HEp-2 | 1 |
| 20615584 | 10.1016/j.ejmech.2010.06.021 | PBMC | 1 |
| 20615584 | 10.1016/j.ejmech.2010.06.021 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine