Compound Detail
CHEMBL1084221
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Basic Information
| ChEMBL ID | CHEMBL1084221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNEPKOHTWFANAW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.0
MW (Da)
3.55
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of MMP13 | 20529684 |
| 72 kDa type IV collagenase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of MMP2 | 20529684 |
| Matrix metalloproteinase-9 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of MMP9 | 20529684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20529684 | 10.1016/j.bmcl.2010.04.130 | 72 kDa type IV collagenase | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Matrix metalloproteinase-9 | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Collagenase 3 | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Matrix metalloproteinase-14 | 1 |
| 20529684 | 10.1016/j.bmcl.2010.04.130 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine