Compound Detail
CHEMBL4549646
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COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(C(F)(F)F)c4Cl)c(-c3ccc(F)c(C)c3)n12
Basic Information
| ChEMBL ID | CHEMBL4549646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFINUNQCFJCVLF-OAQYLSRUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.1
MW (Da)
5.66
ALogP
7
HBA
0
HBD
84.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Centromere-associated protein E CHEMBL5870 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Centromere-associated protein E | IC50 | = | 1.7 | nM | 8.77 | Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with... | 27476141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27476141 | 10.1016/j.bmcl.2016.07.038 | Centromere-associated protein E | 1 |
| 27476141 | 10.1016/j.bmcl.2016.07.038 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine