Compound Detail
CHEMBL64413
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Basic Information
| ChEMBL ID | CHEMBL64413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVRVCKWJOSBBDD-UHFFFAOYSA-N |
3
Targets
3
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
287.1
MW (Da)
1.45
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.15
IC50 1 meas. best 5.16
Ki 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| Human rhinovirus A protease CHEMBL2857 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of recombinant human caspase-3 | 11384246 |
| Human rhinovirus A protease | Ki | = | 30000.0 | nM | 4.52 | Inhibition of human rhinovirus 3C protease | 8978838 |
| HeLa | EC50 | = | 71000.0 | nM | 4.15 | Compound was tested for the antiviral activity against Human Rhinovirus -14(HRV-... | 8978838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8978838 | 10.1021/jm960603e | HeLa | 2 |
| 21838297 | 10.1021/jf2021607 | Brassica rapa subsp. oleifera | 2 |
| 11384246 | 10.1021/jm0100537 | Caspase-3 | 1 |
| 8978838 | 10.1021/jm960603e | Human rhinovirus A protease | 1 |
| 8978838 | 10.1021/jm960603e | NON-PROTEIN TARGET | 1 |
| 16759084 | 10.1021/jm0602357 | Replicase polyprotein 1a | 1 |
| 21838297 | 10.1021/jf2021607 | Acetolactate synthase, chloroplastic | 1 |
| 32798789 | 10.1016/j.ejmech.2020.112702 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine