Compound Detail
CHEMBL4218882
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CCOC(=O)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL4218882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUGYOABEHJEFHF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
3.11
ALogP
9
HBA
1
HBD
129.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human A549 cells after 72 hrs by SRB assay | 28800461 |
| MDA-MB-231 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... | 28800461 |
| SNU-638 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay | 28800461 |
| HCT-116 | IC50 | = | 820.0 | nM | 6.09 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 28800461 |
| SK-HEP1 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human SKHEP1 cells after 72 hrs by SRB assay | 28800461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28800461 | 10.1016/j.ejmech.2017.07.074 | HCT-116 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | SK-HEP1 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | MDA-MB-231 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | SNU-638 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | A549 | 1 |
Data from ChEMBL 36 via Core Engine