Compound Detail
CHEMBL313154
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Basic Information
| ChEMBL ID | CHEMBL313154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIVUHCNVDWYUNP-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
4.73
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.93
Ki 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.93 | 4.93 | 11640.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 600.0 | nM | 6.22 | Kinetic inhibition constant of compound with Trypanosoma cruzi Hypoxanthine Phos... | 12773058 |
| SARS-CoV-2 | IC50 | = | 11640.0 | nM | 4.93 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 11640.0 | nM | 4.93 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 8 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 5 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 3 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| 12773058 | 10.1021/jm030061i | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Chymotrypsin | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine