Compound Detail
CHEMBL3261715
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C=CCOc1cc2oc3cc(OCC=C)c(OC)c(CC=C(C)C)c3c(=O)c2c(OC)c1CC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL3261715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRSYJZKQEBGTHT-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
7.11
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 4.84 | 4.84 | 14590.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 4.59 | 4.59 | 25780.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.39 | 4.39 | 40990.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.35 | 4.35 | 44640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 14590.0 | nM | 4.84 | Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... | 24717154 |
| ASPC1 | IC50 | = | 25780.0 | nM | 4.59 | Cytotoxicity against human AsPC1 cells assessed as inhibition of cell proliferat... | 24717154 |
| MDA-MB-231 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... | 24717154 |
| NON-PROTEIN TARGET | IC50 | = | 40990.0 | nM | 4.39 | Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera... | 24717154 |
| SW-620 | IC50 | = | 44640.0 | nM | 4.35 | Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat... | 24717154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NCI-H460 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | ASPC1 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | MDA-MB-231 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NON-PROTEIN TARGET | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine