Compound Detail
CHEMBL244007
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COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(SCCO)=CC3=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL244007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLCPJISKAUFJQT-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
3.77
ALogP
8
HBA
1
HBD
107.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 6.72 | 6.71 | 190.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.58 | 6.55 | 260.0 | 2 |
| HEp-2 CHEMBL614735 | IC50 | 5.77 | 5.765 | 1700.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 4.02 | 4.02 | 95500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 17400463 |
| A-375 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human A375 cells | 20615584 |
| NON-PROTEIN TARGET | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against mouse EAC cells after 24 hrs by MTT assay | 17400463 |
| NON-PROTEIN TARGET | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against mouse EAC cells | 20615584 |
| HEp-2 | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human Hep2 cells | 20615584 |
| HEp-2 | IC50 | = | 1730.0 | nM | 5.76 | Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay | 17400463 |
| PBMC | IC50 | = | 95510.0 | nM | 4.02 | Cytotoxicity against human PBMCs after 24 hrs by MTT assay | 17400463 |
| PBMC | IC50 | = | 95500.0 | nM | 4.02 | 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 | A-375 | 1 |
| 17400463 | 10.1016/j.bmc.2007.03.050 | 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