Compound Detail
CHEMBL4081616
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CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL4081616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKDGGHQUVMNSDK-OYKKKHCWSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
5.60
ALogP
2
HBA
1
HBD
52.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat E6.1 CHEMBL4296446 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Raji CHEMBL614628 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| REH CHEMBL2366320 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
| 697 CHEMBL2366253 | EC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1300.0 | nM | 5.89 | Growth inhibition of human NALM16 cells after 72 hrs by CellTiter-Glo reagent ba... | 28935266 |
| Jurkat E6.1 | EC50 | = | 1300.0 | nM | 5.89 | Growth inhibition of human Jurkat E6-1 cells after 72 hrs by CellTiter-Glo reage... | 28935266 |
| Raji | EC50 | = | 2600.0 | nM | 5.58 | Growth inhibition of human Raji cells after 72 hrs by CellTiter-Glo reagent base... | 28935266 |
| REH | EC50 | = | 3300.0 | nM | 5.48 | Growth inhibition of human REH cells after 72 hrs by CellTiter-Glo reagent based... | 28935266 |
| 697 | EC50 | = | 4100.0 | nM | 5.39 | Growth inhibition of human 697 cells after 72 hrs by CellTiter-Glo reagent based... | 28935266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28935266 | 10.1016/j.bmcl.2017.09.022 | Unchecked | 2 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | HT-29 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | PC-3 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | MDA-MB-231 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | Raji | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | Jurkat E6.1 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | REH | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | 697 | 1 |
| 28935266 | 10.1016/j.bmcl.2017.09.022 | BJ | 1 |
Data from ChEMBL 36 via Core Engine