Compound Detail
CHEMBL510038
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Basic Information
| ChEMBL ID | CHEMBL510038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQQBNZBOOHHVQP-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
261.3
MW (Da)
1.64
ALogP
9
HBA
1
HBD
107.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.15
EC50 1 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.15 | 7.885 | 0.7 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| c-Jun N-terminal kinase, JNK CHEMBL2096667 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.21 | 5.21 | 6230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.45 | hr | Rattus norvegicus |
| T1/2 | 0.45 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.7 | nM | 9.15 | Inhibition of JNK by time-resolved FRET assay | 19271755 |
| Replicase polyprotein 1ab | IC50 | = | 30.0 | nM | 7.52 | SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... | - |
| Unchecked | IC50 | = | 239.0 | nM | 6.62 | Displacement of biotin-labeled pep-JIP11 from JNK by DELFIA assay | 19271755 |
| c-Jun N-terminal kinase, JNK | IC50 | = | 700.0 | nM | 6.16 | Inhibition of JNK (unknown origin) | 28505447 |
| Unchecked | EC50 | = | 6230.0 | nM | 5.21 | Inhibition of TNF-alpha-stimulated JNK phosphorylation expressed in HeLa cells b... | 19271755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19271755 | 10.1021/jm801503n | Unchecked | 6 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19271755 | 10.1021/jm801503n | Mitogen-activated protein kinase 14 | 1 |
| 19271755 | 10.1021/jm801503n | RAC-alpha serine/threonine-protein kinase | 1 |
| 19271755 | 10.1021/jm801503n | Furin | 1 |
| 19271755 | 10.1021/jm801503n | Mus musculus | 1 |
| 19271755 | 10.1021/jm801503n | Liver microsomes | 1 |
| 19271755 | 10.1021/jm801503n | Plasma | 1 |
| 28505447 | 10.1021/acs.jmedchem.6b01817 | c-Jun N-terminal kinase, JNK | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine