Compound Detail
CHEMBL1806706
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COc1ccc(NC(=O)N2CCCc3cc(S(=O)(=O)N4CC(C)(c5ccccc5)NC4=O)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL1806706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BODAQVHKSQMTFS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.31
ALogP
5
HBA
2
HBD
108.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.28 | 5.28 | 5303.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.02 | 5.02 | 9474.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.91 | 4.91 | 12427.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.8 | 4.8 | 15889.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 5303.0 | nM | 5.28 | Anticancer activity against human A549 cells by MTT assay | 21570750 |
| SK-OV-3 | IC50 | = | 9474.0 | nM | 5.02 | Anticancer activity against human SKOV3 cells by MTT assay | 21570750 |
| K562 | IC50 | = | 12427.0 | nM | 4.91 | Anticancer activity against human K562 cells by MTT assay | 21570750 |
| NON-PROTEIN TARGET | IC50 | = | 15889.0 | nM | 4.8 | Anticancer activity against mouse P388D1 cells by MTT assay | 21570750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21570750 | 10.1016/j.ejmech.2011.04.042 | NON-PROTEIN TARGET | 2 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | A549 | 1 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | COLO 205 | 1 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | K562 | 1 |
| 21570750 | 10.1016/j.ejmech.2011.04.042 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine