Compound Detail
CHEMBL1801393
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O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1801393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JATUSZYMCBLDQS-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
551.5
MW (Da)
4.09
ALogP
8
HBA
2
HBD
118.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.37 | 7.37 | 42.5 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 95441.85 | nM | Rattus norvegicus |
| F | 49.8 | % | Rattus norvegicus |
| T1/2 | 1.05 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 20726512 |
| Matrix metalloproteinase-9 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| Neutrophil collagenase | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human MMP8 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| Matrix metalloproteinase-14 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 20726512 |
| Stromelysin-1 | IC50 | = | 42.5 | nM | 7.37 | Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| Interstitial collagenase | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage o... | 20726512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20726512 | 10.1021/jm100669j | Rattus norvegicus | 4 |
| 20726512 | 10.1021/jm100669j | Matrix metalloproteinase-14 | 1 |
| 20726512 | 10.1021/jm100669j | Collagenase 3 | 1 |
| 20726512 | 10.1021/jm100669j | Matrix metalloproteinase-9 | 1 |
| 20726512 | 10.1021/jm100669j | Neutrophil collagenase | 1 |
| 20726512 | 10.1021/jm100669j | Matrilysin | 1 |
| 20726512 | 10.1021/jm100669j | Stromelysin-1 | 1 |
| 20726512 | 10.1021/jm100669j | 72 kDa type IV collagenase | 1 |
| 20726512 | 10.1021/jm100669j | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine