Compound Detail
CHEMBL94518
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Basic Information
| ChEMBL ID | CHEMBL94518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLUGMDBAWBLDJQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
328.4
MW (Da)
0.93
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.96 | 6.96 | 111.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.31 | 5.31 | 4948.0 | 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 | = | 38.0 | nM | 7.42 | In vitro inhibition of tumor necrosis factor-alpha converting enzyme | 12873518 |
| Collagenase 3 | IC50 | = | 84.0 | nM | 7.08 | In vitro inhibition of Matrix metalloprotein 13 | 12873518 |
| Matrix metalloproteinase-9 | IC50 | = | 111.0 | nM | 6.96 | In vitro inhibition of Matrix metalloprotein-9 | 12873518 |
| Interstitial collagenase | IC50 | = | 4948.0 | nM | 5.31 | In vitro inhibition of Matrix metalloprotein 1 | 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