Compound Detail
CHEMBL466059
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CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCN(C(=O)OC(C)C)CC3)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL466059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYETWAWIKBOMPE-OAQYLSRUSA-N |
7
Targets
9
Activities
2
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
3.80
ALogP
7
HBA
2
HBD
122.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.7
Ki 1 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 9.3 | 8.36 | 0.5 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.52 | 5.52 | 3025.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.34 | 5.34 | 4540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 90.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 200.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 111.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1135.85 | nM | Rattus norvegicus |
| F | 46.6 | % | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| Tmax | 0.56 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | Ki | = | 0.19 | nM | 9.72 | Inhibition of MMP13 assessed as dissociation constant | 19422229 |
| 72 kDa type IV collagenase | IC50 | = | 0.2 | nM | 9.7 | Inhibition of MMP2 | 19422229 |
| Collagenase 3 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of MMP13 | 19422229 |
| Matrix metalloproteinase-9 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of MMP9 | 19422229 |
| Stromelysin-1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of MMP3 | 19422229 |
| Collagenase 3 | IC50 | = | 37.8 | nM | 7.42 | Inhibition of MMP13 in presence of 1% bovine serum albumin | 19422229 |
| Matrix metalloproteinase-14 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of MMP14 | 19422229 |
| Matrilysin | IC50 | = | 3025.0 | nM | 5.52 | Inhibition of MMP7 | 19422229 |
| Interstitial collagenase | IC50 | = | 4540.0 | nM | 5.34 | Inhibition of MMP1 | 19422229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19422229 | 10.1021/jm801394m | Rattus norvegicus | 10 |
| 19422229 | 10.1021/jm801394m | Collagenase 3 | 5 |
| 19422229 | 10.1021/jm801394m | Interstitial collagenase | 1 |
| 19422229 | 10.1021/jm801394m | 72 kDa type IV collagenase | 1 |
| 19422229 | 10.1021/jm801394m | Stromelysin-1 | 1 |
| 19422229 | 10.1021/jm801394m | Matrilysin | 1 |
| 19422229 | 10.1021/jm801394m | Matrix metalloproteinase-9 | 1 |
| 19422229 | 10.1021/jm801394m | Matrix metalloproteinase-14 | 1 |
| 19422229 | 10.1021/jm801394m | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 19422229 | 10.1021/jm801394m | Unchecked | 1 |
| 22088955 | 10.1016/j.ejmech.2011.10.035 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine