Compound Detail
CHEMBL3261713
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COc1c(OS(=O)(=O)C(F)(F)F)cc2oc3cc(OS(=O)(=O)C(F)(F)F)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL3261713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJIUZJTVNCQQCE-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
674.6
MW (Da)
6.13
ALogP
10
HBA
1
HBD
146.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 4.86 | 4.86 | 13760.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.81 | 4.81 | 15350.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.77 | 4.77 | 16880.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.65 | 4.65 | 22420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 9010.0 | nM | 5.04 | Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat... | 24717154 |
| ASPC1 | IC50 | = | 13760.0 | nM | 4.86 | Cytotoxicity against human AsPC1 cells assessed as inhibition of cell proliferat... | 24717154 |
| NON-PROTEIN TARGET | IC50 | = | 15350.0 | nM | 4.81 | Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera... | 24717154 |
| MDA-MB-231 | IC50 | = | 16880.0 | nM | 4.77 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... | 24717154 |
| NCI-H460 | IC50 | = | 22420.0 | nM | 4.65 | Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... | 24717154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24717154 | 10.1016/j.bmcl.2014.03.047 | SW-620 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | ASPC1 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NON-PROTEIN TARGET | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | MDA-MB-231 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine