Compound Detail
CHEMBL95237
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Basic Information
| ChEMBL ID | CHEMBL95237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHERVMJHCHNTKO-YJJOXIQCSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
1.42
ALogP
4
HBA
5
HBD
123.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.89 | 8.465 | 1.3 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.75 | 6.75 | 179.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human matrix metalloprotease-2 | 14611841 |
| 72 kDa type IV collagenase | IC50 | = | 9.2 | nM | 8.04 | Inhibition of MMP2 | 17512742 |
| Matrix metalloproteinase-14 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MMP14 | 17512742 |
| Matrix metalloproteinase-9 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of MMP9 | 17512742 |
| Interstitial collagenase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of MMP1 | 17512742 |
| Stromelysin-1 | IC50 | = | 179.0 | nM | 6.75 | Inhibition of human matrix metalloprotease-3 | 14611841 |
| Stromelysin-1 | IC50 | = | 179.0 | nM | 6.75 | Inhibition of MMP3 | 17512742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14611841 | 10.1016/s0960-894x(03)00590-0 | 72 kDa type IV collagenase | 1 |
| 14611841 | 10.1016/s0960-894x(03)00590-0 | Stromelysin-1 | 1 |
| 14611841 | 10.1016/s0960-894x(03)00590-0 | Matrix metalloproteinase (2 and 3) | 1 |
| 17512742 | 10.1016/j.bmc.2007.05.001 | 72 kDa type IV collagenase | 1 |
| 17512742 | 10.1016/j.bmc.2007.05.001 | Interstitial collagenase | 1 |
| 17512742 | 10.1016/j.bmc.2007.05.001 | Stromelysin-1 | 1 |
| 17512742 | 10.1016/j.bmc.2007.05.001 | Matrix metalloproteinase-9 | 1 |
| 17512742 | 10.1016/j.bmc.2007.05.001 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine