Compound Detail
CHEMBL119171
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Basic Information
| ChEMBL ID | CHEMBL119171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTDJAMXESTUWLO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
-1.69
ALogP
10
HBA
5
HBD
139.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.31 | 5.22 | 4940.0 | 2 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 4.47 | 4.47 | 34008.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 1080.0 | nM | 5.97 | SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 4940.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 7344.94 | nM | 5.13 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Bcl-2-like protein 1 | IC50 | = | 34008.0 | nM | 4.47 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarizatio... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495564 | Chymotrypsin | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
| - | 10.6019/EOS300041 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300044 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine