Compound Detail
CHEMBL473314
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Basic Information
| ChEMBL ID | CHEMBL473314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIPCWZOATLQURP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
4.25
ALogP
8
HBA
1
HBD
82.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Cysteine protease ATG4B CHEMBL1741221 | IC50 | 5.25 | 5.25 | 5680.0 | 1 |
| 26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
| Prothrombin CHEMBL4471 | IC50 | 4.2 | 4.2 | 62800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of human recombinant MMP13 expressed in Escherichia coli | 18358729 |
| Cysteine protease ATG4B | IC50 | = | 5680.0 | nM | 5.25 | PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... | - |
| 26S proteasome non-ATPase regulatory subunit 14 | IC50 | = | 30100.0 | nM | 4.52 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... | - |
| Prothrombin | IC50 | = | 62800.0 | nM | 4.2 | PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18358729 | 10.1016/j.bmc.2008.03.004 | Collagenase 3 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | 72 kDa type IV collagenase | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Stromelysin-1 | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Neutrophil collagenase | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Matrix metalloproteinase-9 | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Macrophage metalloelastase | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Interstitial collagenase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine