Compound Detail
CHEMBL396733
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CCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OCC)C(=O)C(NCCO)=CC3=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL396733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODCBDZSODWWHEB-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
3.41
ALogP
8
HBA
2
HBD
119.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| A-375 CHEMBL613859 | IC50 | 7.16 | 7.16 | 70.0 | 2 |
| HEp-2 CHEMBL614735 | IC50 | 6.07 | 6.06 | 850.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 4.18 | 4.18 | 65400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against mouse EAC cells after 24 hrs by MTT assay | 17400463 |
| NON-PROTEIN TARGET | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against mouse EAC cells | 20615584 |
| A-375 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 17400463 |
| A-375 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human A375 cells | 20615584 |
| HEp-2 | IC50 | = | 850.0 | nM | 6.07 | Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay | 17400463 |
| HEp-2 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human Hep2 cells | 20615584 |
| PBMC | IC50 | = | 65420.0 | nM | 4.18 | Cytotoxicity against human PBMCs after 24 hrs by MTT assay | 17400463 |
| PBMC | IC50 | = | 65400.0 | nM | 4.18 | Cytotoxicity against human PBMC | 20615584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17400463 | 10.1016/j.bmc.2007.03.050 | NON-PROTEIN TARGET | 1 |
| 17400463 | 10.1016/j.bmc.2007.03.050 | HEp-2 | 1 |
| 17400463 | 10.1016/j.bmc.2007.03.050 | PBMC | 1 |
| 17400463 | 10.1016/j.bmc.2007.03.050 | A-375 | 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