Compound Detail
CHEMBL3672271
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Basic Information
| ChEMBL ID | CHEMBL3672271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCOUKRXDKXZBIW-LLVKDONJSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
4.44
ALogP
4
HBA
3
HBD
79.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek1 CHEMBL5855 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| HCT-15 CHEMBL612263 | IC50 | 6.59 | 6.59 | 256.9 | 1 |
| A549 CHEMBL392 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.33 | 6.33 | 468.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Nek1 | IC50 | = | 5.9 | nM | 8.23 | Kinase Assay: PBK activity was determined in the presence or absence of compound... | - |
| Unchecked | IC50 | = | 5.9 | nM | 8.23 | Kinase Assay: PBK activity was determined in the presence or absence of compound... | - |
| Lymphokine-activated killer T-cell-originated protein kinase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamm... | 30453248 |
| HCT-15 | IC50 | = | 256.9 | nM | 6.59 | Antiproliferative activity against human HCT15 cells after 72 hrs by MTT assay | 30453248 |
| A549 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30453248 |
| HCT-116 | IC50 | = | 468.0 | nM | 6.33 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30453248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30453248 | 10.1016/j.ejmech.2018.11.007 | Lymphokine-activated killer T-cell-originated protein kinase | 1 |
| 30453248 | 10.1016/j.ejmech.2018.11.007 | A549 | 1 |
| 30453248 | 10.1016/j.ejmech.2018.11.007 | HCT-116 | 1 |
| 30453248 | 10.1016/j.ejmech.2018.11.007 | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine