Compound Detail
CHEMBL4211787
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CCOC(=O)c1cc2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4211787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRDHSHAQIGHGMA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
4.36
ALogP
6
HBA
2
HBD
110.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... | 28800461 |
| SK-HEP1 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human SKHEP1 cells after 72 hrs by SRB assay | 28800461 |
| HCT-116 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 28800461 |
| SNU-638 | IC50 | = | 15900.0 | nM | 4.8 | Antiproliferative activity against human SNU638 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