Compound Detail
CHEMBL304281
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CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL304281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTERPWJSMDDIGY-UHFFFAOYSA-N |
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
521.3
MW (Da)
3.05
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.54
IC50 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 8.54 | 8.54 | 2.9 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.36 | 8.36 | 4.4 | 2 |
| Neutrophil collagenase CHEMBL4588 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Collagenase CHEMBL2095216 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Collagenase ColA CHEMBL2802 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 2.9 | nM | 8.54 | Inhibitory activity against Matrix metalloprotease-2 | 11020282 |
| 72 kDa type IV collagenase | Ki | = | 2.884 | nM | 8.54 | Inhibition of MMP2 | 17275314 |
| Matrix metalloproteinase-9 | Ki | = | 4.4 | nM | 8.36 | Inhibitory activity against Matrix metalloprotease-9 | 11020282 |
| Matrix metalloproteinase-9 | Ki | = | 4.365 | nM | 8.36 | Inhibition of MMP9 | 17275314 |
| Neutrophil collagenase | Ki | = | 5.1 | nM | 8.29 | Inhibitory activity against Matrix metalloprotease-8 | 11020282 |
| Collagenase ColA | Ki | = | 10.0 | nM | 8.0 | Inhibitory activity against clostridium histolyticum collagenase | 11405662 |
| Collagenase | Ki | = | 10.0 | nM | 8.0 | Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... | 11020282 |
| Interstitial collagenase | IC50 | = | 23.99 | nM | 7.62 | Inhibition of MMP1 | 17275314 |
| Interstitial collagenase | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against matrix metalloprotease-1 | 11020282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405662 | 10.1021/jm010087e | Collagenase ColA | 1 |
| 11020282 | 10.1021/jm000027t | Interstitial collagenase | 1 |
| 11020282 | 10.1021/jm000027t | 72 kDa type IV collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Neutrophil collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Matrix metalloproteinase-9 | 1 |
| 11020282 | 10.1021/jm000027t | Collagenase | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 1 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 2 | 1 |
| 11020282 | 10.1021/jm000027t | Carbonic anhydrase 4 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Interstitial collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine