Compound Detail
CHEMBL1242101
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CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(=O)c3ccccc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL1242101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LOMJSEHTDFISSP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
5.06
ALogP
8
HBA
3
HBD
139.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.3
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| BSC-1 CHEMBL614528 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of recombinant polo-like kinase 1 activity by SDS-PAGE | 17028580 |
| BSC-1 | EC50 | = | 5000.0 | nM | 5.3 | Antimitotic activity against african green monkey BSC1 cells assessed as inducti... | 17028580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17028580 | 10.1038/nchembio826 | Unchecked | 13 |
| 17028580 | 10.1038/nchembio826 | BSC-1 | 6 |
| 17028580 | 10.1038/nchembio826 | Serine/threonine-protein kinase PLK1 | 2 |
| 17028580 | 10.1038/nchembio826 | U2OS | 2 |
| 17028580 | 10.1038/nchembio826 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine