Compound Detail
CHEMBL330040
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O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL330040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCYFTCQGZAVPRC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
2.31
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 3.0 | nM | 8.52 | Inhibition of human matrix metalloprotease-1 | 15139754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139754 | 10.1021/jm031061l | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine