Compound Detail
CHEMBL374440
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Basic Information
| ChEMBL ID | CHEMBL374440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYVMYBZZIWFCPE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.4
MW (Da)
5.57
ALogP
7
HBA
0
HBD
69.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon | IC50 | = | 251.19 | nM | 6.6 | Inhibition of human recombinant IKKepsilon by TR-FRET assay | 16997559 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by sc... | 19097784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16997559 | 10.1016/j.bmcl.2006.09.018 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 19097784 | 10.1016/j.bmcl.2008.11.041 | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine