Compound Detail
CHEMBL290952
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COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4ccccc4)cccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL290952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRKVJTDYMGJJAK-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
4.82
ALogP
7
HBA
2
HBD
121.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.92 | 6.92 | 120.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.82 | 6.82 | 151.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 3.0 | nM | 8.52 | Inhibitory activity against matrix metalloprotease 9 (MMP-9). | 12668018 |
| Collagenase 3 | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against matrix metalloprotease 13 (MMP-13). | 12668018 |
| Collagenase 3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MMP13 | 19095454 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 120.0 | nM | 6.92 | Inhibitory activity against TACE. | 12668018 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of TACE | 19095454 |
| Interstitial collagenase | IC50 | = | 151.0 | nM | 6.82 | Inhibitory activity against matrix metalloprotease 1 (MMP-1). | 12668018 |
| Interstitial collagenase | IC50 | = | 151.36 | nM | 6.82 | Inhibition of MMP1 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Interstitial collagenase | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Matrix metalloproteinase-9 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Collagenase 3 | 1 |
| 12668018 | 10.1016/s0960-894x(03)00127-6 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19095454 | 10.1016/j.bmc.2008.11.067 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine