Compound Detail
CHEMBL4171770
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CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
Basic Information
| ChEMBL ID | CHEMBL4171770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKERRRNEVQHIRB-LJQANCHMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.67
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK2 CHEMBL5938 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 7.21 | 7.21 | 62.2 | 1 |
| Serine/threonine-protein kinase PLK3 CHEMBL4897 | IC50 | 5.35 | 5.35 | 4442.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK2 | IC50 | = | 4.88 | nM | 8.31 | Inhibition human recombinant full length GST-tagged Plk2 expressed in baculoviru... | 29220793 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 62.25 | nM | 7.21 | Inhibition human recombinant full length His-tagged Plk1 expressed in baculoviru... | 29220793 |
| Serine/threonine-protein kinase PLK3 | IC50 | = | 4442.0 | nM | 5.35 | 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