Compound Detail
CHEMBL289604
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O=C(NO)c1cnc2cc(C(F)(F)F)ccc2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL289604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCZIFTAWIUHEEC-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
5.83
ALogP
6
HBA
2
HBD
112.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.93 | 5.93 | 1162.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.38 | 5.38 | 4168.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity against matrix metalloprotease 13 (MMP-13). | 12668018 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 124.0 | nM | 6.91 | Inhibitory activity against TACE. | 12668018 |
| Matrix metalloproteinase-9 | IC50 | = | 1162.0 | nM | 5.93 | Inhibitory activity against matrix metalloprotease 9 (MMP-9). | 12668018 |
| Interstitial collagenase | IC50 | = | 4200.0 | nM | 5.38 | Inhibitory activity against matrix metalloprotease 1 (MMP-1). | 12668018 |
| Interstitial collagenase | IC50 | = | 4168.69 | nM | 5.38 | 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 |
Data from ChEMBL 36 via Core Engine