Compound Detail
CHEMBL1591074
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Basic Information
| ChEMBL ID | CHEMBL1591074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEQZTKGFXNUBJL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
264.4
MW (Da)
4.23
ALogP
4
HBA
1
HBD
24.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.05 | 4.05 | 89200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 770.0 | nM | 6.11 | SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... | - |
| HepG2 | IC50 | = | 55000.0 | nM | 4.26 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 25728023 |
| MCF7 | IC50 | = | 89200.0 | nM | 4.05 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 25728023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 4 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 25728023 | 10.1016/j.ejmech.2015.02.031 | NON-PROTEIN TARGET | 1 |
| 25728023 | 10.1016/j.ejmech.2015.02.031 | HepG2 | 1 |
| 25728023 | 10.1016/j.ejmech.2015.02.031 | MCF7 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine