Compound Detail
CHEMBL227598
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Basic Information
| ChEMBL ID | CHEMBL227598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKFNDAOTTJONML-LJQANCHMSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
3.58
ALogP
4
HBA
3
HBD
112.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of MMP8 | 17088065 |
| 72 kDa type IV collagenase | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human recombinant MMP2 expressed in mouse myeloma cells | 17088065 |
| Collagenase 3 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of MMP13 | 17088065 |
| Matrix metalloproteinase-9 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of human recombinant MMP9 expressed in mouse myeloma cells | 17088065 |
| Stromelysin-1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of MMP3 | 17088065 |
| Matrix metalloproteinase-14 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of MMP14 | 17088065 |
| Interstitial collagenase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of MMP1 | 17088065 |
| Matrilysin | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of MMP7 | 17088065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17088065 | 10.1016/j.bmc.2006.10.047 | Interstitial collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | 72 kDa type IV collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Stromelysin-1 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrilysin | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Neutrophil collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrix metalloproteinase-9 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Collagenase 3 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine