Compound Detail
CHEMBL4096483
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)CCl)c(OC)cc3c1[C@H](C2)N(C)CC3
Basic Information
| ChEMBL ID | CHEMBL4096483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTHFINDLKPTYDJ-KYJUHHDHSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
685.2
MW (Da)
7.30
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.38 | 5.38 | 4120.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.15 | 4.835 | 7130.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.0 | 5.0 | 10010.0 | 1 |
| HEL CHEMBL613888 | IC50 | 4.97 | 4.97 | 10810.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.91 | 4.91 | 12290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 4120.0 | nM | 5.38 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 28057423 |
| MCF7 | IC50 | = | 7130.0 | nM | 5.15 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 28057423 |
| MDA-MB-231 | IC50 | = | 10010.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 31784186 |
| HEL | IC50 | = | 10810.0 | nM | 4.97 | Cytotoxicity against human HEL cells assessed as reduction in cell viability inc... | 31784186 |
| K562 | IC50 | = | 12290.0 | nM | 4.91 | Cytotoxicity against human K562 cells assessed as reduction in cell viability in... | 31784186 |
| MCF7 | IC50 | = | 30080.0 | nM | 4.52 | 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