Compound Detail
CHEMBL1964262
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C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@H](O)CN4CCCC4)cc32)sc1C(N)=O)c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1964262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVQWZQWJWMTPJY-QZTJIDSGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
541.1
MW (Da)
4.81
ALogP
8
HBA
2
HBD
102.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Serine/threonine-protein kinase PLK3 CHEMBL4897 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human PLK1 kinase domain expressed in baculovirus-infected Trichop... | 19237286 |
| HCT-116 | IC50 | = | 45.0 | nM | 7.35 | Antiproliferative activity against human HCT116 cells after 72 hrs by luminescen... | 19237286 |
| Serine/threonine-protein kinase PLK3 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplu... | 19237286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19237286 | 10.1016/j.bmcl.2009.01.094 | Serine/threonine-protein kinase PLK1 | 1 |
| 19237286 | 10.1016/j.bmcl.2009.01.094 | Serine/threonine-protein kinase PLK3 | 1 |
| 19237286 | 10.1016/j.bmcl.2009.01.094 | HCT-116 | 1 |
| 19237286 | 10.1016/j.bmcl.2009.01.094 | No relevant target | 1 |
| 19237286 | 10.1016/j.bmcl.2009.01.094 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine