Compound Detail
CHEMBL4640494
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Basic Information
| ChEMBL ID | CHEMBL4640494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBJOQROPHCHERE-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
209.3
MW (Da)
1.76
ALogP
3
HBA
2
HBD
46.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase ColH CHEMBL4630869 | IC50 | 7.77 | 7.77 | 17.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.5167 | 1500.0 | 3 |
| Elastase CHEMBL1075146 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase ColH | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Clostridium histolyticum ColH peptidase domain expressed in Escher... | 32470298 |
| Collagenase ColH | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Clostridium histolyticum CoLH | 36154055 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... | 34778771 |
| Unchecked | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... | 34778771 |
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... | 34778771 |
| Elastase | IC50 | = | 72000.0 | nM | 4.14 | Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins... | 34778771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34778771 | 10.1039/D1MD00187F | Unchecked | 3 |
| 32470298 | 10.1021/acs.jmedchem.0c00584 | Collagenase ColH | 1 |
| 32470298 | 10.1021/acs.jmedchem.0c00584 | HepG2 | 1 |
| 32470298 | 10.1021/acs.jmedchem.0c00584 | HEK293 | 1 |
| 32470298 | 10.1021/acs.jmedchem.0c00584 | A549 | 1 |
| 36154055 | 10.1021/acs.jmedchem.2c00785 | Collagenase ColH | 1 |
| 34778771 | 10.1039/D1MD00187F | Elastase | 1 |
Data from ChEMBL 36 via Core Engine