Compound Detail
CHEMBL4458860
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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4458860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMVUDPUHNJWYDZ-HJWRWDBZSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
6.55
ALogP
5
HBA
2
HBD
78.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.54 | 4.54 | 28700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against HEK293 cells by MTT assay | 30502686 |
| HeLa | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human HeLa cells by MTT assay | 30502686 |
| MCF7 | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against human MCF7 cells by MTT assay | 30502686 |
| HT-29 | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human HT-29 cells by MTT assay | 30502686 |
| HL-60 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against human HL60 cells by MTT assay | 30502686 |
| HMEC-1 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against HMEC1 cells by MTT assay | 30502686 |
| A549 | IC50 | = | 28700.0 | nM | 4.54 | Antiproliferative activity against human A549 cells by MTT assay | 30502686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HT-29 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | MCF7 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HeLa | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | A549 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HL-60 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HMEC-1 | 1 |
| 30502686 | 10.1016/j.ejmech.2018.11.023 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine