Compound Detail
CHEMBL1088878
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CC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL1088878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMJKIJLFVOMJDF-HSZRJFAPSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
2.30
ALogP
7
HBA
2
HBD
133.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of MMP9 by fluorometric assay | 20180536 |
| 72 kDa type IV collagenase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of MMP2 by fluorometric assay | 20180536 |
| Matrix metalloproteinase-14 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human recombinant MMP14 by fluorometric assay | 20180536 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of human recombinant ADAM17 by fluorometric assay | 20180536 |
| Interstitial collagenase | IC50 | = | 400.0 | nM | 6.4 | Inhibition of MMP1 by fluorometric assay | 20180536 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human recombinant ADAM10 by fluorometric assay | 20180536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20180536 | 10.1021/jm901868z | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 20180536 | 10.1021/jm901868z | Interstitial collagenase | 1 |
| 20180536 | 10.1021/jm901868z | 72 kDa type IV collagenase | 1 |
| 20180536 | 10.1021/jm901868z | Matrix metalloproteinase-9 | 1 |
| 20180536 | 10.1021/jm901868z | Matrix metalloproteinase-14 | 1 |
| 20180536 | 10.1021/jm901868z | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
Data from ChEMBL 36 via Core Engine