Compound Detail
CHEMBL1718454
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Basic Information
| ChEMBL ID | CHEMBL1718454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJERVVHSERWGFL-UXBLZVDNSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
3.98
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Ki 3 meas. best 5.92
EC50 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.535 | 1200.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 5.92 | 5.355 | 1200.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | Ki | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of SARS-CoV papain-like protease (723 to 1041 residues) expressed in ... | 32845145 |
| Unchecked | Ki | = | 1200.0 | nM | 5.92 | Non-competitive inhibition of SARS-CoV papain-like protease (723 to 1041 residue... | 32845145 |
| SARS-CoV-2 | EC50 | = | 7100.0 | nM | 5.15 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37659195 |
| Unchecked | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of His-tagged SARS-CoV 3C-like protease (9970 to 10887 residues) expr... | 32845145 |
| Replicase polyprotein 1ab | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... | 37659195 |
| Unchecked | Ki | = | 16100.0 | nM | 4.79 | Competitive inhibition of His-tagged SARS-CoV 3C-like protease (9970 to 10887 re... | 32845145 |
| Replicase polyprotein 1a | Ki | = | 16100.0 | nM | 4.79 | Binding affinity to SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) ass... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32845145 | 10.1021/acs.jmedchem.0c00626 | Unchecked | 4 |
| 25891102 | 10.1016/j.bmcl.2015.04.003 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1a | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine