Compound Detail
CHEMBL398641
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Basic Information
| ChEMBL ID | CHEMBL398641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMVZJCLXRBLZHB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
2.83
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.58 | 6.58 | 262.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.39 | 6.39 | 406.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.49 | 5.49 | 3230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MMP3 | 18029177 |
| 72 kDa type IV collagenase | IC50 | = | 262.0 | nM | 6.58 | Inhibition of MMP2 | 18029177 |
| Matrix metalloproteinase-9 | IC50 | = | 406.0 | nM | 6.39 | Inhibition of MMP9 | 18029177 |
| Matrix metalloproteinase-14 | IC50 | = | 1710.0 | nM | 5.77 | Inhibition of MMP14 | 18029177 |
| Interstitial collagenase | IC50 | = | 3230.0 | nM | 5.49 | Inhibition of MMP1 | 18029177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Stromelysin-1 | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | 72 kDa type IV collagenase | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Interstitial collagenase | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Matrix metalloproteinase-9 | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | Matrix metalloproteinase-14 | 1 |
| 18029177 | 10.1016/j.bmcl.2007.10.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine