Compound Detail
CHEMBL2435381
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CCCCCCCC/C=C\CCCCCCCC(=O)Oc1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL2435381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUWNXOUFNJRINT-YPKPFQOOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
8.89
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.11 | 6.075 | 786.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.03 | 6.03 | 943.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 786.0 | nM | 6.11 | Cytotoxicity against human KB-3-1 cells after 72 hrs by MTT assay | 23932339 |
| NON-PROTEIN TARGET | IC50 | = | 909.0 | nM | 6.04 | Cytotoxicity against human H460 cells after 72 hrs by MTT assay | 23932339 |
| MCF7 | IC50 | = | 943.0 | nM | 6.03 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 23932339 |
| HEK293 | IC50 | = | 950.0 | nM | 6.02 | Cytotoxicity against human HEK293 cells after 72 hrs by MTT assay | 23932339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23932339 | 10.1016/j.bmcl.2013.07.025 | NON-PROTEIN TARGET | 2 |
| 23932339 | 10.1016/j.bmcl.2013.07.025 | HEK293 | 1 |
| 23932339 | 10.1016/j.bmcl.2013.07.025 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine