Compound Detail
CHEMBL4862003
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Basic Information
| ChEMBL ID | CHEMBL4862003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBWGGMGKNIIQGU-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
4.24
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase 2 CHEMBL3832943 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 7.66 | 7.66 | 21.9 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.48 | 5.48 | 3280.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.1 | 5.1 | 7980.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.06 | 5.06 | 8730.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.96 | 4.96 | 11010.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.87 | 4.87 | 13370.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.42 | 4.42 | 37810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase 2 | IC50 | = | 0.46 | nM | 9.34 | Inhibition of human CK2 incubated for 2 hrs | 33834781 |
| Dual specificity protein kinase CLK2 | IC50 | = | 21.9 | nM | 7.66 | Inhibition of human CLK2 incubated for 2 hrs | 33834781 |
| PC-3 | IC50 | = | 3280.0 | nM | 5.48 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability inc... | 33834781 |
| HCT-116 | IC50 | = | 7980.0 | nM | 5.1 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33834781 |
| T-24 | IC50 | = | 8730.0 | nM | 5.06 | Cytotoxicity against human T24 cells assessed as reduction in cell viability inc... | 33834781 |
| MCF7 | IC50 | = | 11010.0 | nM | 4.96 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33834781 |
| HT-29 | IC50 | = | 13370.0 | nM | 4.87 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... | 33834781 |
| L02 | IC50 | = | 37810.0 | nM | 4.42 | 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