Compound Detail
CHEMBL4171389
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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)Oc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4171389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDKPNDQQWSQVCX-HJWRWDBZSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
6.52
ALogP
6
HBA
1
HBD
75.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 7.38 | 7.38 | 42.2 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 4.0 | nM | 8.4 | Antiproliferative activity against human HL60 cells after 2 days by MTT assay | 29432949 |
| HT-29 | IC50 | = | 13.0 | nM | 7.89 | Antiproliferative activity against human HT-29 cells after 2 days by MTT assay | 29432949 |
| MDA-MB-231 | IC50 | = | 14.2 | nM | 7.85 | Antiproliferative activity against human MDA-MB-231 cells after 3 days by coulte... | 29432949 |
| HMEC-1 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against HMEC1 cells after 2 days by MTT assay | 29432949 |
| HeLa | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human HeLa cells after 2 days by MTT assay | 29432949 |
| HEK293 | IC50 | = | 42.2 | nM | 7.38 | Antiproliferative activity against HEK293 cells after 2 days by MTT assay | 29432949 |
| MCF7 | IC50 | = | 56.0 | nM | 7.25 | Antiproliferative activity against human MCF7 cells after 2 days by MTT assay | 29432949 |
| A549 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human A549 cells after 2 days by MTT assay | 29432949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29432949 | 10.1016/j.ejmech.2018.01.058 | A549 | 5 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | Unchecked | 3 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HT-29 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | MCF7 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HeLa | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HL-60 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HMEC-1 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | HEK293 | 1 |
| 29432949 | 10.1016/j.ejmech.2018.01.058 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine