Compound Detail
CHEMBL4850291
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Basic Information
| ChEMBL ID | CHEMBL4850291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDQGKWMQZFHMEF-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.9
MW (Da)
4.77
ALogP
5
HBA
3
HBD
104.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase 2 CHEMBL3832943 | IC50 | 7.67 | 7.67 | 21.6 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.84 | 4.84 | 14510.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.71 | 4.71 | 19630.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 4.67 | 4.67 | 21140.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.61 | 4.61 | 24770.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.49 | 4.49 | 32240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase 2 | IC50 | = | 21.65 | nM | 7.67 | Inhibition of human CK2 incubated for 2 hrs | 33834781 |
| PC-3 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability inc... | 33834781 |
| HT-29 | IC50 | = | 14510.0 | nM | 4.84 | Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... | 33834781 |
| MCF7 | IC50 | = | 19630.0 | nM | 4.71 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 33834781 |
| T-24 | IC50 | = | 21140.0 | nM | 4.67 | Cytotoxicity against human T24 cells assessed as reduction in cell viability inc... | 33834781 |
| HCT-116 | IC50 | = | 24770.0 | nM | 4.61 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 33834781 |
| L02 | IC50 | = | 32240.0 | nM | 4.49 | 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 | 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