Compound Detail
CHEMBL1800089
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O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(CCN2CCOCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1800089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMWGPLRCSWOQJR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
2.94
ALogP
8
HBA
2
HBD
108.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 263.63 | nM | Rattus norvegicus |
| F | 2.6 | % | Rattus norvegicus |
| T1/2 | 0.94 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human MMP9 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| 72 kDa type IV collagenase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| Collagenase 3 | IC50 | = | 0.35 | nM | 9.46 | Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 20726512 |
| Matrix metalloproteinase-14 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 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 | 72 kDa type IV collagenase | 1 |
| 20726512 | 10.1021/jm100669j | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine