Compound Detail
CHEMBL4159994
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Basic Information
| ChEMBL ID | CHEMBL4159994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVQOUORBZGWMAM-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
3.17
ALogP
7
HBA
1
HBD
73.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.12
Kd 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-G-associated kinase CHEMBL4355 | Kd | 7.34 | 7.34 | 46.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 6.12 | 6.12 | 760.0 | 1 |
| Ebolavirus CHEMBL4434621 | EC50 | 5.7 | 5.7 | 2001.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-G-associated kinase | Kd | = | 46.0 | nM | 7.34 | Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 usin... | 29953812 |
| dengue virus type 2 | EC50 | = | 760.0 | nM | 6.12 | Antiviral activity against DENV2 New Guinea C infected in human HuH7 cells after... | 29953812 |
| Ebolavirus | EC50 | = | 2001.0 | nM | 5.7 | Antiviral activity against Ebolavirus infected in human HuH7 cells after 48 hrs ... | 29953812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29953812 | 10.1021/acs.jmedchem.8b00613 | Ebolavirus | 3 |
| 29953812 | 10.1021/acs.jmedchem.8b00613 | Huh-7 | 2 |
| 29953812 | 10.1021/acs.jmedchem.8b00613 | dengue virus type 2 | 2 |
| 29953812 | 10.1021/acs.jmedchem.8b00613 | Cyclin-G-associated kinase | 1 |
Data from ChEMBL 36 via Core Engine