Compound Detail
CHEMBL251917
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Basic Information
| ChEMBL ID | CHEMBL251917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVBOXQAMDNUBQA-UHFFFAOYSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
2.22
ALogP
7
HBA
3
HBD
129.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 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 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.28 | 6.28 | 529.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.62 | 5.62 | 2420.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.85 | 4.85 | 14000.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.7 | 4.7 | 20100.0 | 2 |
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 |
| Stromelysin-1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of MMP3 | 18790648 |
| 72 kDa type IV collagenase | IC50 | = | 529.0 | nM | 6.28 | Inhibition of MMP2 | 18029177 |
| 72 kDa type IV collagenase | IC50 | = | 529.0 | nM | 6.28 | Inhibition of MMP2 | 18790648 |
| Matrix metalloproteinase-9 | IC50 | = | 2420.0 | nM | 5.62 | Inhibition of MMP9 | 18029177 |
| Matrix metalloproteinase-9 | IC50 | = | 2420.0 | nM | 5.62 | Inhibition of MMP9 | 18790648 |
| Interstitial collagenase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of MMP1 | 18029177 |
| Interstitial collagenase | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of MMP1 | 18790648 |
| Matrix metalloproteinase-14 | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of MMP14 | 18029177 |
| Matrix metalloproteinase-14 | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of MMP14 | 18790648 |
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 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine