Compound Detail
CHEMBL419607
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COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL419607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQCOVODIHQDZNG-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
1.68
ALogP
8
HBA
2
HBD
142.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.57 | 7.57 | 26.9 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.39 | 6.39 | 410.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 4.66 | 4.66 | 22050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 22.0 | nM | 7.66 | In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9) | 10669564 |
| Collagenase 3 | IC50 | = | 27.0 | nM | 7.57 | In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13) | 10669564 |
| Collagenase 3 | IC50 | = | 26.92 | nM | 7.57 | Inhibition of MMP13 | 17275314 |
| Stromelysin-1 | IC50 | = | 410.02 | nM | 6.39 | Binding affinity towards matrix metalloprotease-3 | 11689071 |
| Stromelysin-1 | IC50 | = | 410.0 | nM | 6.39 | In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3) | 10669564 |
| Interstitial collagenase | IC50 | = | 1320.0 | nM | 5.88 | In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1) | 10669564 |
| Matrilysin | IC50 | = | 22050.0 | nM | 4.66 | In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7) | 10669564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689071 | 10.1021/jm010236t | Stromelysin-1 | 1 |
| 10669564 | 10.1021/jm990366q | Interstitial collagenase | 1 |
| 10669564 | 10.1021/jm990366q | Stromelysin-1 | 1 |
| 10669564 | 10.1021/jm990366q | Matrilysin | 1 |
| 10669564 | 10.1021/jm990366q | Matrix metalloproteinase-9 | 1 |
| 10669564 | 10.1021/jm990366q | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine