Compound Detail
CHEMBL94386
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Basic Information
| ChEMBL ID | CHEMBL94386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFRHCKHXGKQVLI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
-0.14
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.12 | 6.12 | 751.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.82 | 5.82 | 1511.0 | 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 | = | 120.0 | nM | 6.92 | In vitro inhibition of tumor necrosis factor-alpha converting enzyme | 12873518 |
| Collagenase 3 | IC50 | = | 751.0 | nM | 6.12 | In vitro inhibition of Matrix metalloprotein 13 | 12873518 |
| Matrix metalloproteinase-9 | IC50 | = | 1511.0 | nM | 5.82 | In vitro inhibition of Matrix metalloprotein-9 | 12873518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | THP-1 | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Interstitial collagenase | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Matrix metalloproteinase-9 | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine