Compound Detail
CHEMBL116590
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Basic Information
| ChEMBL ID | CHEMBL116590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIJXKZJWITVLHI-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
4.42
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.58 | 4.6967 | 2640.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2640.0 | nM | 5.58 | Inhibition of Ebolavirus glycoprotein/matrix protein VP40 entry in human HeLa ce... | 29624387 |
| Unchecked | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of B0AT1 (unknown origin) by FLIPR assay | 34718128 |
| Unchecked | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of B0AT1 (unknown origin) by radiolabled uptake assay | 34718128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 34718128 | 10.1016/j.bmcl.2021.128421 | Unchecked | 2 |
| 29624387 | 10.1021/acs.jmedchem.8b00035 | Unchecked | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine