Compound Detail
CHEMBL4103078
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COc1cc2cc(Cn3cc(COc4c(C)cc(C)cc4C)nn3)c3cc(OC)c(OC)cc3c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL4103078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYKCOHUCDPIDIX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
6.17
ALogP
8
HBA
0
HBD
76.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4T1 CHEMBL612589 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
| MDA-MB-453 CHEMBL614334 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4T1 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against mouse 4T1 cells after 48 hrs by MTT assay | 28431881 |
| BT-549 | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity against human BT549 cells after 48 hrs by MTT assay | 28431881 |
| MDA-MB-453 | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human MDA-MB-453 cells after 48 hrs by MTT assay | 28431881 |
| HeLa | IC50 | = | 17600.0 | nM | 4.75 | Cytotoxicity against human HeLa 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