Compound Detail
CHEMBL5086580
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Basic Information
| ChEMBL ID | CHEMBL5086580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRVLNYHANVZVAS-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
225.3
MW (Da)
1.64
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BlaVIM-1 CHEMBL1255155 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.43 | 3400.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BlaVIM-1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... | 35188771 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... | 35188771 |
| Unchecked | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... | 35188771 |
| Matrix metalloproteinase-14 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of human MMP-14 | 35188771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Escherichia coli | 3 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Unchecked | 2 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Matrix metalloproteinase-14 | 2 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | BlaVIM-1 | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | No relevant target | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Interstitial collagenase | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | 72 kDa type IV collagenase | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Stromelysin-1 | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Matrilysin | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Neutrophil collagenase | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | Pseudomonas aeruginosa | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | HepG2 | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | HEK293 | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | A549 | 1 |
| 35188771 | 10.1021/acs.jmedchem.1c01755 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine