Compound Detail
CHEMBL486864
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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(Nc1ccc(Cl)cc1)=CC3=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL486864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISSCAEVCKNSNOF-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
528.0
MW (Da)
5.81
ALogP
7
HBA
1
HBD
98.8
PSA (Ų)
0.45
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ehrlich CHEMBL614641 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.22 | 6.21 | 600.0 | 2 |
| HEp-2 CHEMBL614735 | IC50 | 6.19 | 6.175 | 650.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 4.35 | 4.35 | 44900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ehrlich | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against mouse Ehrlich ascites carcinoma cells after 24 hrs by MTT a... | 18281125 |
| NON-PROTEIN TARGET | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against mouse EAC cells | 20615584 |
| A-375 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human A375 cells | 20615584 |
| A-375 | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 18281125 |
| HEp-2 | IC50 | = | 650.0 | nM | 6.19 | Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay | 18281125 |
| HEp-2 | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human Hep2 cells | 20615584 |
| PBMC | IC50 | = | 44920.0 | nM | 4.35 | Cytotoxicity against human PBMC cells after 24 hrs by MTT assay | 18281125 |
| PBMC | IC50 | = | 44900.0 | nM | 4.35 | 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