Compound Detail
CHEMBL1532997
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Basic Information
| ChEMBL ID | CHEMBL1532997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLQRIPHXCTXOQC-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
169.2
MW (Da)
1.73
ALogP
2
HBA
1
HBD
32.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.64
EC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.7 | 5.745 | 202.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.64 | 5.64 | 2293.0 | 1 |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.01 | 4.63 | 9860.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.65 | 4.65 | 22217.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 202.0 | nM | 6.7 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Replicase polyprotein 1ab | IC50 | = | 2293.0 | nM | 5.64 | Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate pr... | 34998903 |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 9860.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Unchecked | EC50 | = | 16116.0 | nM | 4.79 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| NON-PROTEIN TARGET | IC50 | = | 22217.0 | nM | 4.65 | PubChem BioAssay. Dose response counterscreen for inhibitors of viability of lat... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 56200.0 | nM | 4.25 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34998903 | 10.1016/j.bmcl.2022.128526 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine