Compound Detail
CHEMBL94155
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O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
Basic Information
| ChEMBL ID | CHEMBL94155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLLHBFHVPQQFRB-RPWUZVMVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
2.78
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low affinity immunoglobulin epsilon Fc receptor CHEMBL2940 | IC50 | 5.3 | 5.3 | 5000.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.16 | 5.16 | 7000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Low affinity immunoglobulin epsilon Fc receptor | IC50 | = | 5000.0 | nM | 5.3 | Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes deriv... | 9871622 |
| Low affinity immunoglobulin epsilon Fc receptor | IC50 | = | 5000.0 | nM | 5.3 | Inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM... | 9871623 |
| Interstitial collagenase | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory activity towards human recombinant fibroblast collagenase | 9871622 |
| Interstitial collagenase | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory activity towards human recombinant fibroblast collagenase | 9871623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871622 | 10.1016/s0960-894x(97)10148-2 | Low affinity immunoglobulin epsilon Fc receptor | 1 |
| 9871622 | 10.1016/s0960-894x(97)10148-2 | Interstitial collagenase | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine