Compound Detail
CHEMBL4084162
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COc1cc2cc(Cn3cc(COc4ccc5c(c4)OCO5)nn3)c3cc(OC)c(OC)cc3c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4084162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRVLRKICLXIKQW-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.97
ALogP
10
HBA
0
HBD
95.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4T1 CHEMBL612589 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| HGC-27 CHEMBL1075463 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.74 | 4.74 | 18100.0 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4T1 | IC50 | = | 6500.0 | nM | 5.19 | Cytotoxicity against mouse 4T1 cells after 48 hrs by MTT assay | 28431881 |
| HGC-27 | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against human HGC27 cells after 48 hrs by MTT assay | 28431881 |
| MDA-MB-231 | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 28431881 |
| PC-3 | IC50 | = | 13200.0 | nM | 4.88 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 28431881 |
| A549 | IC50 | = | 14500.0 | nM | 4.84 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 28431881 |
| DU-145 | IC50 | = | 16700.0 | nM | 4.78 | Cytotoxicity against human DU145 cells after 48 hrs by MTT assay | 28431881 |
| BT-549 | IC50 | = | 18100.0 | nM | 4.74 | Cytotoxicity against human BT549 cells after 48 hrs by MTT assay | 28431881 |
| MDA-MB-453 | IC50 | = | 18900.0 | nM | 4.72 | Cytotoxicity against human MDA-MB-453 cells after 48 hrs by MTT assay | 28431881 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28431881 | 10.1016/j.bmcl.2017.04.022 | A549 | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | PC-3 | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | DU-145 | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | HGC-27 | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | HeLa | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | BT-549 | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | MDA-MB-231 | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | MDA-MB-453 | 1 |
| 28431881 | 10.1016/j.bmcl.2017.04.022 | 4T1 | 1 |
Data from ChEMBL 36 via Core Engine