Compound Detail
CHEMBL4466409
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COc1c(-c2ccc(O)c(O)c2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O
Basic Information
| ChEMBL ID | CHEMBL4466409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKVKAWWZXXTJEH-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
5.31
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.85 | 4.605 | 14120.0 | 2 |
| U-251 CHEMBL615022 | IC50 | 4.76 | 4.76 | 17320.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.75 | 4.75 | 17680.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.73 | 4.73 | 18810.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.6 | 4.6 | 24980.0 | 1 |
| Bcap37 CHEMBL613842 | IC50 | 4.34 | 4.34 | 45410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 14120.0 | nM | 4.85 | Cytotoxicity against human HepG2 cells assessed as reduction in cell growth incu... | 27400887 |
| U-251 | IC50 | = | 17320.0 | nM | 4.76 | Cytotoxicity against human U251 cells assessed as reduction in cell growth incub... | 27400887 |
| Hep 3B2 | IC50 | = | 17680.0 | nM | 4.75 | Cytotoxicity against human Hep3B cells assessed as inhibition of cell proliferat... | 36549116 |
| MCF7 | IC50 | = | 18810.0 | nM | 4.73 | Cytotoxicity against human MCF7 cells assessed as reduction in cell growth incub... | 27400887 |
| A549 | IC50 | = | 24980.0 | nM | 4.6 | Cytotoxicity against human A549 cells assessed as reduction in cell growth incub... | 27400887 |
| HepG2 | IC50 | = | 43270.0 | nM | 4.36 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat... | 36549116 |
| Bcap37 | IC50 | = | 45410.0 | nM | 4.34 | Cytotoxicity against human Bcap37 cells assessed as reduction in cell growth inc... | 27400887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27400887 | 10.1016/j.bmcl.2016.07.002 | Bcap37 | 1 |
| 27400887 | 10.1016/j.bmcl.2016.07.002 | MCF7 | 1 |
| 27400887 | 10.1016/j.bmcl.2016.07.002 | HepG2 | 1 |
| 27400887 | 10.1016/j.bmcl.2016.07.002 | A549 | 1 |
| 27400887 | 10.1016/j.bmcl.2016.07.002 | U-251 | 1 |
| 36549116 | 10.1016/j.ejmech.2022.115006 | Hep 3B2 | 1 |
| 36549116 | 10.1016/j.ejmech.2022.115006 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine