Compound Detail
CHEMBL4515745
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COc1cccc2nc(C(=O)N(CCN(C)C)C3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12
Basic Information
| ChEMBL ID | CHEMBL4515745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZSVNSUXHLAOOA-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
605.5
MW (Da)
5.30
ALogP
7
HBA
0
HBD
84.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.1
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Centromere-associated protein E CHEMBL5870 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Centromere-associated protein E CHEMBL5870 | EC50 | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Centromere-associated protein E | IC50 | = | 2.7 | nM | 8.57 | Inhibition of human CENP-E motor domain assessed as ADP levels preincubated with... | 27476141 |
| Centromere-associated protein E | EC50 | = | 79.0 | nM | 7.1 | Inhibition of CENP-E in human HeLa cells assessed as HH3 phosphorylated levels a... | 27476141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27476141 | 10.1016/j.bmcl.2016.07.038 | Centromere-associated protein E | 3 |
| 27476141 | 10.1016/j.bmcl.2016.07.038 | ADMET | 2 |
| 27476141 | 10.1016/j.bmcl.2016.07.038 | HeLa | 1 |
| 27476141 | 10.1016/j.bmcl.2016.07.038 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine