Compound Detail
CHEMBL311368
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COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cccc2[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL311368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDKIFIWQKFBOTH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.12
ALogP
7
HBA
2
HBD
139.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 12.9 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 7.38 | 7.38 | 41.7 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.7 | 6.7 | 202.0 | 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 | Inhibitory activity against Matrix metalloprotease-9 | 11206467 |
| Matrix metalloproteinase-9 | IC50 | = | 12.88 | nM | 7.89 | Inhibition of MMP9 | 17275314 |
| Collagenase 3 | IC50 | = | 42.0 | nM | 7.38 | Inhibitory activity against Matrix metalloprotease-13 | 11206467 |
| Collagenase 3 | IC50 | = | 41.69 | nM | 7.38 | Inhibition of MMP13 | 17275314 |
| Interstitial collagenase | IC50 | = | 202.0 | nM | 6.7 | Inhibitory activity against Matrix metalloprotease-1 | 11206467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Interstitial collagenase | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Matrix metalloproteinase-9 | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine