Compound Detail
CHEMBL5176328
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CN(C)c1ccc(-c2cn(-c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5176328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIZMOMFOLNBXHF-UHFFFAOYSA-N |
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
1.83
ALogP
9
HBA
2
HBD
126.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.36 | 7.36 | 43.9 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.35 | 7.35 | 44.5 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.3 | 7.3 | 50.5 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 6.54 | 6.54 | 285.8 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 6.08 | 6.08 | 825.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.7 | nM | 8.77 | Inhibition of MMP-2 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 35969157 |
| Collagenase 3 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of MMP-13 (unknown origin) | 35969157 |
| Macrophage metalloelastase | IC50 | = | 4.8 | nM | 8.32 | Inhibition of MMP-12 (unknown origin) | 35969157 |
| Matrix metalloproteinase-9 | IC50 | = | 43.9 | nM | 7.36 | Inhibition of MMP-9 (unknown origin) catalytic activity using Ac-PLG-[2-mercapto... | 35969157 |
| Stromelysin-2 | IC50 | = | 44.5 | nM | 7.35 | Inhibition of MMP-10 (unknown origin) | 35969157 |
| Stromelysin-1 | IC50 | = | 50.5 | nM | 7.3 | Inhibition of MMP-3 (unknown origin) | 35969157 |
| Neutrophil collagenase | IC50 | = | 202.0 | nM | 6.7 | Inhibition of MMP-8 (unknown origin) | 35969157 |
| Matrix metalloproteinase-14 | IC50 | = | 285.8 | nM | 6.54 | Inhibition of MMP-14 (unknown origin) | 35969157 |
| Matrilysin | IC50 | = | 825.4 | nM | 6.08 | Inhibition of MMP-7 (unknown origin) | 35969157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Interstitial collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-1 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrilysin | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Neutrophil collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Macrophage metalloelastase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Collagenase 3 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-14 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | No relevant target | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | HT-1080 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | 72 kDa type IV collagenase | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Matrix metalloproteinase-9 | 1 |
| 35969157 | 10.1021/acs.jmedchem.1c01855 | Stromelysin-2 | 1 |
Data from ChEMBL 36 via Core Engine