Compound Detail
CHEMBL2048144
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Basic Information
| ChEMBL ID | CHEMBL2048144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQTMYRNBXJDYDN-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
3.59
ALogP
7
HBA
2
HBD
97.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.03 | 7.04 | 9.3 | 2 |
| Casein kinase II subunit alpha CHEMBL3629 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9.3 | nM | 8.03 | Inhibition of CK2 | 22633690 |
| Casein kinase II subunit alpha | IC50 | = | 110.0 | nM | 6.96 | Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli... | 22339433 |
| Casein kinase II subunit alpha' | IC50 | = | 190.0 | nM | 6.72 | Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia col... | 22339433 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of CK2 expressed in HEK293 cells by SRE-luciferase reporter gene assa... | 22633690 |
| HCT-116 | IC50 | = | 24000.0 | nM | 4.62 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTS assay | 22339433 |
| A549 | IC50 | = | 36000.0 | nM | 4.44 | Antiproliferative activity against human A549 cells after 72 hrs by MTS assay | 22339433 |
| MCF7 | IC50 | = | 75000.0 | nM | 4.12 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay | 22339433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22633690 | 10.1016/j.bmcl.2012.05.006 | Unchecked | 8 |
| 22633690 | 10.1016/j.bmcl.2012.05.006 | Rattus norvegicus | 1 |
| 22339433 | 10.1021/jm2015167 | Casein kinase II subunit alpha | 1 |
| 22339433 | 10.1021/jm2015167 | Casein kinase II subunit alpha' | 1 |
| 22339433 | 10.1021/jm2015167 | A549 | 1 |
| 22339433 | 10.1021/jm2015167 | HCT-116 | 1 |
| 22339433 | 10.1021/jm2015167 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine