Compound Detail
CHEMBL4518437
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Basic Information
| ChEMBL ID | CHEMBL4518437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMDIQAYLFQAEEG-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
5.33
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.64
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.43
EC50 1 meas. best 6.04
Ki 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| dengue virus type 2 CHEMBL613966 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.37 | 37000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| dengue virus type 2 | EC50 | = | 910.0 | nM | 6.04 | Antiviral activity against DENV2 New Guinea C strain infected in Huh7 cells afte... | 32631507 |
| Cyclin-G-associated kinase | Ki | = | 19000.0 | nM | 4.72 | Binding affinity to C-terminal AVI-tagged GAK (unknown origin) (12 to 347 residu... | 30768268 |
| Unchecked | IC50 | = | 37000.0 | nM | 4.43 | Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala... | 30973735 |
| Unchecked | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against human WS1 cells measured after 72 hrs by alamar blue assay | 30973735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Unchecked | 3 |
| 30768268 | 10.1021/acs.jmedchem.8b01213 | Cyclin-G-associated kinase | 2 |
| 31129055 | 10.1016/j.bmcl.2019.05.025 | Cyclin-G-associated kinase | 2 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Epidermal growth factor receptor | 1 |
| 30973735 | 10.1021/acs.jmedchem.9b00350 | Cyclin-G-associated kinase | 1 |
| 30768268 | 10.1021/acs.jmedchem.8b01213 | AP2-associated protein kinase 1 | 1 |
| 30768268 | 10.1021/acs.jmedchem.8b01213 | BMP-2-inducible protein kinase | 1 |
| 30768268 | 10.1021/acs.jmedchem.8b01213 | Serine/threonine-protein kinase 16 | 1 |
| 32631507 | 10.1016/j.bmcl.2020.127284 | dengue virus type 2 | 1 |
| 32631507 | 10.1016/j.bmcl.2020.127284 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine