Compound Detail
CHEMBL98061
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Basic Information
| ChEMBL ID | CHEMBL98061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCHHXEMLMRDLDA-OAQYLSRUSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.55
ALogP
7
HBA
3
HBD
117.2
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.96 | 7.96 | 11.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.03 | 6.03 | 927.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 11.0 | nM | 7.96 | In vitro inhibition of Matrix metalloprotein-9 | 12873518 |
| Matrix metalloproteinase-9 | IC50 | = | 10.96 | nM | 7.96 | Inhibition of MMP9 | 17275314 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 26.0 | nM | 7.58 | In vitro inhibition of tumor necrosis factor-alpha converting enzyme | 12873518 |
| Collagenase 3 | IC50 | = | 27.0 | nM | 7.57 | In vitro inhibition of Matrix metalloprotein 13 | 12873518 |
| Interstitial collagenase | IC50 | = | 927.0 | nM | 6.03 | In vitro inhibition of Matrix metalloprotein 1 | 12873518 |
| Interstitial collagenase | IC50 | = | 933.25 | nM | 6.03 | Inhibition of MMP1 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | THP-1 | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Interstitial collagenase | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Matrix metalloproteinase-9 | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Collagenase 3 | 1 |
| 12873518 | 10.1016/s0960-894x(03)00514-6 | Mus musculus | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine