Compound Detail
CHEMBL243206
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO)=CC3=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL243206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEMIZMRZDIXXNU-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
2.63
ALogP
8
HBA
2
HBD
119.0
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 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.97 | 5.965 | 1070.0 | 2 |
| HEp-2 CHEMBL614735 | IC50 | 5.85 | 5.85 | 1400.0 | 2 |
| A-375 CHEMBL613859 | IC50 | 5.5 | 5.5 | 3180.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 4.66 | 4.66 | 21800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1070.0 | nM | 5.97 | Cytotoxicity against mouse EAC cells after 24 hrs by MTT assay | 17400463 |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against mouse EAC cells | 20615584 |
| HEp-2 | IC50 | = | 1410.0 | nM | 5.85 | Cytotoxicity against human Hep2 cells after 24 hrs by MTT assay | 17400463 |
| HEp-2 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human Hep2 cells | 20615584 |
| A-375 | IC50 | = | 3180.0 | nM | 5.5 | Cytotoxicity against human A375 cells after 24 hrs by MTT assay | 17400463 |
| A-375 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human A375 cells | 20615584 |
| PBMC | IC50 | = | 21820.0 | nM | 4.66 | Cytotoxicity against human PBMCs after 24 hrs by MTT assay | 17400463 |
| PBMC | IC50 | = | 21800.0 | nM | 4.66 | Cytotoxicity against human PBMC | 20615584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17400463 | 10.1016/j.bmc.2007.03.050 | HEp-2 | 1 |
| 17400463 | 10.1016/j.bmc.2007.03.050 | NON-PROTEIN TARGET | 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