Compound Detail
CHEMBL4084013
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O=C1/C(=C/c2ccc(S(F)(F)(F)(F)F)cc2)CCC/C1=C\c1ccc(S(F)(F)(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4084013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKAZLAVJJMPWTP-UNZYHPAISA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
10.22
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| 518A2 CHEMBL4483222 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.6567 | 1800.0 | 3 |
| PANC-1 CHEMBL614139 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 710.0 | nM | 6.15 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 28774574 |
| DLD-1 | IC50 | = | 860.0 | nM | 6.07 | Cytotoxicity against human DLD1 cells after 72 hrs by MTT assay | 28774574 |
| HT-29 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 28774574 |
| 518A2 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human 518A2 cells after 72 hrs by MTT assay | 28774574 |
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human MCF7/Topo cells after 72 hrs by MTT assay | 28774574 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human KB-V1/Vbl cells after 72 hrs by MTT assay | 28774574 |
| PANC-1 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 28774574 |
| Unchecked | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human U87 cells after 72 hrs by MTT assay | 28774574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28774574 | 10.1016/j.bmc.2017.07.039 | Unchecked | 6 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | 518A2 | 2 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | HT-29 | 2 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | HCT-116 | 2 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | DLD-1 | 2 |
| 28774574 | 10.1016/j.bmc.2017.07.039 | PANC-1 | 2 |
Data from ChEMBL 36 via Core Engine