Compound Detail
CHEMBL4303622
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Basic Information
| ChEMBL ID | CHEMBL4303622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXOBLNBVNROVLC-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
223.3
MW (Da)
1.39
ALogP
7
HBA
2
HBD
112.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.41
IC50 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4295557 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 4 CHEMBL2406900 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 8 CHEMBL2157854 | EC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 7 CHEMBL2157850 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 2 CHEMBL1293227 | EC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 5 CHEMBL6158 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 410.0 | nM | 6.39 | SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... | - |
| Replicase polyprotein 1ab | IC50 | = | 2300.0 | nM | 5.64 | MERS_3CL Pro protease inhibition IC50 by FRET kind of response from peptide sub... | - |
| Ubiquitin carboxyl-terminal hydrolase 4 | EC50 | = | 3900.0 | nM | 5.41 | Inhibition of USP4 (unknown origin) | 34648286 |
| Ubiquitin carboxyl-terminal hydrolase 8 | EC50 | = | 4900.0 | nM | 5.31 | Inhibition of USP8 (unknown origin) | 34648286 |
| Ubiquitin carboxyl-terminal hydrolase 7 | EC50 | = | 6900.0 | nM | 5.16 | Inhibition of USP7 (unknown origin) | 34648286 |
| Ubiquitin carboxyl-terminal hydrolase 2 | EC50 | = | 7200.0 | nM | 5.14 | Inhibition of USP2 (unknown origin) | 34648286 |
| Ubiquitin carboxyl-terminal hydrolase 5 | EC50 | = | 8600.0 | nM | 5.07 | Inhibition of USP5 (unknown origin) | 34648286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30528168 | 10.1016/j.bmcl.2018.11.055 | Ubiquitin carboxyl-terminal hydrolase 9X | 1 |
| 30528168 | 10.1016/j.bmcl.2018.11.055 | Ubiquitin carboxyl-terminal hydrolase 7 | 1 |
| - | 10.6019/CHEMBL4495564 | Chymotrypsin | 1 |
| 34648286 | 10.1021/acs.jmedchem.1c00889 | Ubiquitin carboxyl-terminal hydrolase 2 | 1 |
| 34648286 | 10.1021/acs.jmedchem.1c00889 | Ubiquitin carboxyl-terminal hydrolase 4 | 1 |
| 34648286 | 10.1021/acs.jmedchem.1c00889 | Ubiquitin carboxyl-terminal hydrolase 5 | 1 |
| 34648286 | 10.1021/acs.jmedchem.1c00889 | Ubiquitin carboxyl-terminal hydrolase 7 | 1 |
| 34648286 | 10.1021/acs.jmedchem.1c00889 | Ubiquitin carboxyl-terminal hydrolase 8 | 1 |
Data from ChEMBL 36 via Core Engine