Compound Detail
CHEMBL4458460
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)NC4CCCC4)cc3OCCO)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4458460 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSCRFGZIFNWYIZ-JOCHJYFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
3.91
ALogP
8
HBA
3
HBD
119.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Serine/threonine-protein kinase PLK3 CHEMBL4897 | IC50 | 7.66 | 7.66 | 22.1 | 1 |
| Serine/threonine-protein kinase PLK2 CHEMBL5938 | IC50 | 7.52 | 7.52 | 30.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 3.89 | nM | 8.41 | Inhibition of recombinant full length human His-tagged PLK1 expressed in baculov... | 31629162 |
| Serine/threonine-protein kinase PLK3 | IC50 | = | 22.14 | nM | 7.66 | Inhibition of recombinant human GST-tagged PLK3 (58 to 340 residues) expressed i... | 31629162 |
| Serine/threonine-protein kinase PLK2 | IC50 | = | 30.51 | nM | 7.52 | 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 | K562 | 2 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | MCF7 | 2 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | Huh-7 | 2 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | A549 | 2 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | NCI-H1975 | 2 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | HeLa | 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 | No relevant target | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | DU-145 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | HT-29 | 1 |
| 31629162 | 10.1016/j.ejmech.2019.111769 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine