Compound Detail
CHEMBL5280383
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CCCCn1c2cc(OCc3ccc(F)cc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.[Br-]
Basic Information
| ChEMBL ID | CHEMBL5280383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGWBVGJOVYUQAZ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5315945 |
| Active Moiety | CHEMBL5315945 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
6.96
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Serine/threonine-protein kinase PLK3 CHEMBL4897 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| Serine/threonine-protein kinase PLK2 CHEMBL5938 | IC50 | 5.19 | 5.19 | 6450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of PLK1 (unknown origin) | 34332400 |
| Serine/threonine-protein kinase PLK3 | IC50 | = | 1810.0 | nM | 5.74 | Inhibition of PLK3 (unknown origin) | 34332400 |
| Serine/threonine-protein kinase PLK2 | IC50 | = | 6450.0 | nM | 5.19 | Inhibition of PLK2 (unknown origin) | 34332400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34332400 | 10.1016/j.ejmech.2021.113688 | Serine/threonine-protein kinase PLK1 | 1 |
| 34332400 | 10.1016/j.ejmech.2021.113688 | Serine/threonine-protein kinase PLK2 | 1 |
| 34332400 | 10.1016/j.ejmech.2021.113688 | Serine/threonine-protein kinase PLK3 | 1 |
Data from ChEMBL 36 via Core Engine