Compound Detail
CHEMBL4454586
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OCc3ccccc3)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4454586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUNAYLLIFYNRND-HHHXNRCGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
5.98
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 884.6 | 1 |
| Serine/threonine-protein kinase PLK3 CHEMBL4897 | IC50 | 5.96 | 5.96 | 1093.0 | 1 |
| Serine/threonine-protein kinase PLK2 CHEMBL5938 | IC50 | 5.75 | 5.75 | 1796.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 884.6 | nM | 6.05 | Inhibition of recombinant full length human His-tagged PLK1 expressed in baculov... | 31629162 |
| Serine/threonine-protein kinase PLK3 | IC50 | = | 1093.0 | nM | 5.96 | Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed i... | 31629162 |
| Serine/threonine-protein kinase PLK2 | IC50 | = | 1796.9 | nM | 5.75 | Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculov... | 31629162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31629162 | 10.1016/j.ejmech.2019.111769 | Unchecked | 2 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | Serine/threonine-protein kinase PLK1 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | Serine/threonine-protein kinase PLK2 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | Serine/threonine-protein kinase PLK3 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | K562 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | MCF7 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | Huh-7 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | A549 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | NCI-H1975 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine