Compound Detail
CHEMBL4872225
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Basic Information
| ChEMBL ID | CHEMBL4872225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRNUKEYMMFBVIP-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
413.8
MW (Da)
5.60
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase 2 CHEMBL3832943 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 8.81 | 8.81 | 1.5 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.12 | 5.12 | 7520.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.09 | 5.09 | 8090.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.01 | 5.01 | 9850.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.66 | 4.66 | 22090.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 4.64 | 4.64 | 22730.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.08 | 4.08 | 83910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase 2 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human CK2 incubated for 2 hrs | 33834781 |
| Dual specificity protein kinase CLK2 | IC50 | = | 1.54 | nM | 8.81 | Inhibition of human CLK2 incubated for 2 hrs | 33834781 |
| HCT-116 | IC50 | = | 7520.0 | nM | 5.12 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33834781 |
| HT-29 | IC50 | = | 8090.0 | nM | 5.09 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... | 33834781 |
| MCF7 | IC50 | = | 9850.0 | nM | 5.01 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33834781 |
| PC-3 | IC50 | = | 22090.0 | nM | 4.66 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability inc... | 33834781 |
| T-24 | IC50 | = | 22730.0 | nM | 4.64 | Cytotoxicity against human T24 cells assessed as reduction in cell viability inc... | 33834781 |
| L02 | IC50 | = | 83910.0 | nM | 4.08 | Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... | 33834781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33834781 | 10.1021/acs.jmedchem.1c00131 | Casein kinase 2 | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | Dual specificity protein kinase CLK2 | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | Unchecked | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | PC-3 | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | HCT-116 | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | MCF7 | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | HT-29 | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | T-24 | 1 |
| 33834781 | 10.1021/acs.jmedchem.1c00131 | L02 | 1 |
Data from ChEMBL 36 via Core Engine