Compound Detail
CHEMBL38180
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Basic Information
| ChEMBL ID | CHEMBL38180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQRSTZJAXGSSTI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
2.41
ALogP
9
HBA
2
HBD
139.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.74 | 5.74 | 1805.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against matrix metalloprotease 13 (MMP-13). | 12668018 |
| Matrix metalloproteinase-9 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity against matrix metalloprotease 9 (MMP-9). | 12668018 |
| Interstitial collagenase | IC50 | = | 1805.0 | nM | 5.74 | Inhibitory activity against matrix metalloprotease 1 (MMP-1). | 12668018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Interstitial collagenase | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Matrix metalloproteinase-9 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Collagenase 3 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Bos taurus | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Mus musculus | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine