Compound Detail
CHEMBL4169129
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CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4169129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSXMJWLLQORXFR-LJQANCHMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
2.38
ALogP
8
HBA
3
HBD
127.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK2 CHEMBL5938 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.48 | 7.48 | 33.1 | 1 |
| Serine/threonine-protein kinase PLK3 CHEMBL4897 | IC50 | 6.78 | 6.78 | 165.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK2 | IC50 | = | 8.16 | nM | 8.09 | Inhibition human recombinant full length GST-tagged Plk2 expressed in baculoviru... | 29220793 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 33.1 | nM | 7.48 | Inhibition human recombinant full length His-tagged Plk1 expressed in baculoviru... | 29220793 |
| Serine/threonine-protein kinase PLK3 | IC50 | = | 165.3 | nM | 6.78 | Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residue... | 29220793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29220793 | 10.1016/j.ejmech.2017.11.058 | Unchecked | 2 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | Serine/threonine-protein kinase PLK2 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | Serine/threonine-protein kinase PLK1 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | Serine/threonine-protein kinase PLK3 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | K562 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | MCF7 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | Huh-7 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | A549 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | NCI-H1975 | 1 |
| 29220793 | 10.1016/j.ejmech.2017.11.058 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine