Compound Detail
CHEMBL114427
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CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO
Basic Information
| ChEMBL ID | CHEMBL114427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBFGIEDUTRCMEQ-FSSWDIPSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
3.04
ALogP
5
HBA
4
HBD
107.5
PSA (Ų)
0.22
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.74 | 7.01 | 1.8 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Low affinity immunoglobulin epsilon Fc receptor CHEMBL2940 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.8 | nM | 8.74 | Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)... | 10579851 |
| Interstitial collagenase | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity towards human recombinant fibroblast collagenase | 9871623 |
| Low affinity immunoglobulin epsilon Fc receptor | IC50 | = | 40.0 | nM | 7.4 | Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes deriv... | 9871623 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of TNF(tumor necrosis factor) in human blood | 10579851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579851 | 10.1021/jm990377j | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 9871623 | 10.1016/s0960-894x(97)10149-4 | Low affinity immunoglobulin epsilon Fc receptor | 1 |
| 9871623 | 10.1016/s0960-894x(97)10149-4 | Interstitial collagenase | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine