Compound Detail
CHEMBL4105207
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)/C=C/c3ccccc3)c(OC)cc3c1[C@H](C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL4105207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGJNPLSMROUKSR-CICJRXPUSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
738.9
MW (Da)
8.77
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.45 | 5.45 | 3590.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.21 | 5.0 | 6120.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.03 | 5.03 | 9430.0 | 1 |
| HEL CHEMBL613888 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 3590.0 | nM | 5.45 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 28057423 |
| MCF7 | IC50 | = | 6120.0 | nM | 5.21 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 28057423 |
| MDA-MB-231 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 31784186 |
| K562 | IC50 | = | 9430.0 | nM | 5.03 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 31784186 |
| HEL | IC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against human HEL cells assessed as reduction in cell viability inc... | 31784186 |
| MCF7 | IC50 | = | 16050.0 | nM | 4.79 | Cytotoxicity against human MCF-7 cells assessed as reduction in cell viability i... | 31784186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28057423 | 10.1016/j.bmcl.2016.12.029 | HepG2 | 1 |
| 28057423 | 10.1016/j.bmcl.2016.12.029 | MCF7 | 1 |
| 31784186 | 10.1016/j.ejmech.2019.111898 | HEL | 1 |
| 31784186 | 10.1016/j.ejmech.2019.111898 | K562 | 1 |
| 31784186 | 10.1016/j.ejmech.2019.111898 | MDA-MB-231 | 1 |
| 31784186 | 10.1016/j.ejmech.2019.111898 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine