Compound Detail
CHEMBL1339340
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Basic Information
| ChEMBL ID | CHEMBL1339340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGZUHYIHYBDNLC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
3.10
ALogP
5
HBA
2
HBD
93.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| 5'-nucleotidase CHEMBL5957 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of SARS CoV 3C-like protease expressed in Escherichia coli GJ1158 usi... | 33618158 |
| Replicase polyprotein 1ab | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of SARS-CoV-2 3CL protease using 2-aminobenzoyl-SVTLQSG-Tyr(NO2)-R as... | 26878082 |
| 5'-nucleotidase | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green ... | 24215819 |
| 5'-nucleotidase | IC50 | = | 18600.0 | nM | 4.73 | Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green mo... | 24215819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24215819 | 10.1016/j.ejmech.2013.10.053 | 5'-nucleotidase | 2 |
| 24215819 | 10.1016/j.ejmech.2013.10.053 | HCEC | 1 |
| 24215819 | 10.1016/j.ejmech.2013.10.053 | NCI-H157 | 1 |
| 33618158 | 10.1016/j.ejmech.2021.113294 | Unchecked | 1 |
| 26878082 | 10.1021/acs.jmedchem.5b01461 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine