Compound Detail
CHEMBL488211
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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCc1ccccc1)=CC3=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL488211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSIKXASVTBPLBQ-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.84
ALogP
7
HBA
1
HBD
98.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 6.26 | 6.24 | 550.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Ehrlich CHEMBL614641 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 5.58 | 5.58 | 2600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 18281125 |
| A-375 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human A375 cells | 20615584 |
| Ehrlich | IC50 | = | 1410.0 | nM | 5.85 | Cytotoxicity against mouse Ehrlich ascites carcinoma cells after 24 hrs by MTT a... | 18281125 |
| NON-PROTEIN TARGET | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against mouse EAC cells | 20615584 |
| HEp-2 | IC50 | = | 2610.0 | nM | 5.58 | Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay | 18281125 |
| HEp-2 | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human Hep2 cells | 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