Compound Detail
CHEMBL4446630
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Basic Information
| ChEMBL ID | CHEMBL4446630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGYXEJMRZBYWMY-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
379.3
MW (Da)
4.42
ALogP
6
HBA
1
HBD
65.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Kd 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-G-associated kinase CHEMBL4355 | Kd | 6.89 | 6.805 | 130.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | Kd | 5.21 | 5.21 | 6100.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.35 | 4.325 | 45000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-G-associated kinase | Kd | = | 130.0 | nM | 6.89 | Binding affinity to human wild type partial length GAK (G13 to Y338 residues) ex... | 31129055 |
| Cyclin-G-associated kinase | Kd | = | 190.0 | nM | 6.72 | Binding affinity to wild-type human partial length GAK (G13 to Y338 residues) ex... | 30973735 |
| Epidermal growth factor receptor | Kd | = | 6100.0 | nM | 5.21 | Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)... | 30973735 |
| Cyclin-G-associated kinase | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of GAK (unknown origin) by in-cell pulse based assay | 31129055 |
| Unchecked | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against human WS1 cells measured after 72 hrs by alamar blue assay | 30973735 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala... | 30973735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31378571 | 10.1016/j.bmcl.2019.07.012 | Mycobacterium tuberculosis | 5 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Unchecked | 3 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Epidermal growth factor receptor | 2 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Cyclin-G-associated kinase | 2 |
| 31129055 | 10.1016/j.bmcl.2019.05.025 | Cyclin-G-associated kinase | 2 |
| 31378571 | 10.1016/j.bmcl.2019.07.012 | Unchecked | 1 |
| 32631507 | 10.1016/j.bmcl.2020.127284 | dengue virus type 2 | 1 |
| 32631507 | 10.1016/j.bmcl.2020.127284 | Huh-7 | 1 |
| 34624490 | 10.1016/j.bmcl.2021.128407 | dengue virus type 2 | 1 |
| 34624490 | 10.1016/j.bmcl.2021.128407 | Huh-7 | 1 |
| 34624490 | 10.1016/j.bmcl.2021.128407 | Venezuelan equine encephalitis virus | 1 |
| 34624490 | 10.1016/j.bmcl.2021.128407 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine