Compound Detail
CHEMBL514826
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CS(=O)(=O)c1ccc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1
Basic Information
| ChEMBL ID | CHEMBL514826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKLMXGCVMJKTHE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
4.19
ALogP
7
HBA
1
HBD
104.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.53 | 5.53 | 2960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by sc... | 19097784 |
| HCT-116 | IC50 | = | 2960.0 | nM | 5.53 | Antiproliferative activity against human HCT116 cells after 3 days by methylene ... | 19097784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19097784 | 10.1016/j.bmcl.2008.11.041 | Serine/threonine-protein kinase PLK1 | 1 |
| 19097784 | 10.1016/j.bmcl.2008.11.041 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine