Compound Detail
CHEMBL421699
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Basic Information
| ChEMBL ID | CHEMBL421699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFKRGURHEZYQDK-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
2.62
ALogP
8
HBA
2
HBD
127.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.82 | 7.82 | 15.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 7.33 | 7.33 | 47.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.53 | 6.53 | 294.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.91 | 5.91 | 1227.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Matrix metalloprotease-9 | 11206468 |
| Matrix metalloproteinase-9 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of MMP9 (unknown origin) | 23287054 |
| Collagenase 3 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of Matrix metalloprotease-13 | 11206468 |
| Collagenase 3 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of MMP13 (unknown origin) | 23287054 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 294.0 | nM | 6.53 | Inhibition of TNF-alpha converting enzyme (TACE) | 11206468 |
| Interstitial collagenase | IC50 | = | 1227.0 | nM | 5.91 | Inhibition of Matrix metalloprotease-1 | 11206468 |
| Interstitial collagenase | IC50 | = | 1227.0 | nM | 5.91 | Inhibition of MMP1 (unknown origin) | 23287054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Interstitial collagenase | 1 |
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Matrix metalloproteinase-9 | 1 |
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Collagenase 3 | 1 |
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Rattus norvegicus | 1 |
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Unchecked | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Macrophage metalloelastase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Interstitial collagenase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Matrix metalloproteinase-9 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Stromelysin-1 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Collagenase 3 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine