Compound Detail
CHEMBL361959
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Basic Information
| ChEMBL ID | CHEMBL361959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOFYUNJDVUXVMB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
0.84
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.05 | 8.05 | 8.9 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 9.0 | nM | 8.05 | Inhibitory concentration against Matrix metalloprotease-13 at 1 uM | 15745814 |
| Collagenase 3 | IC50 | = | 8.913 | nM | 8.05 | Inhibition of MMP13 | 17275314 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 23.0 | nM | 7.64 | Inhibitory concentration against TNF-alpha converting enzyme at 1 uM | 15745814 |
| Interstitial collagenase | IC50 | = | 142.0 | nM | 6.85 | Inhibitory concentration against matrix metalloprotease-1 at 1 uM | 15745814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Interstitial collagenase | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Collagenase 3 | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | THP-1 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine