Compound Detail
CHEMBL1487869
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Basic Information
| ChEMBL ID | CHEMBL1487869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGWWNEJGNSSLGF-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
285.7
MW (Da)
3.48
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.48
Ki 1 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.48 | 3278.0 | 1 |
| 3C-like protease CHEMBL1293307 | IC50 | 4.94 | 4.94 | 11374.0 | 1 |
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 4.74 | 4.6033 | 18200.0 | 3 |
| Replicase polyprotein 1ab CHEMBL5118 | Ki | 4.56 | 4.56 | 27500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3278.0 | nM | 5.48 | PUBCHEM_BIOASSAY: Luminescence-based counterscreen for inhibitors of the SARS co... | - |
| 3C-like protease | IC50 | = | 11374.0 | nM | 4.94 | PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screenin... | - |
| Replicase polyprotein 1ab | IC50 | = | 18200.0 | nM | 4.74 | Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... | 24332657 |
| Replicase polyprotein 1ab | IC50 | = | 27600.0 | nM | 4.56 | Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... | 24332657 |
| Replicase polyprotein 1ab | Ki | = | 27500.0 | nM | 4.56 | Competitive inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSG... | 24332657 |
| Replicase polyprotein 1ab | IC50 | = | 30900.0 | nM | 4.51 | Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-... | 24332657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332657 | 10.1016/j.bmc.2013.11.041 | Replicase polyprotein 1ab | 5 |
| 24332657 | 10.1016/j.bmc.2013.11.041 | Unchecked | 3 |
| 24332657 | 10.1016/j.bmc.2013.11.041 | Dihydroorotase | 1 |
| 24332657 | 10.1016/j.bmc.2013.11.041 | Ubiquitin carboxyl-terminal hydrolase isozyme L1 | 1 |
Data from ChEMBL 36 via Core Engine