Compound Detail
CHEMBL199241
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COc1c(I)ccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
Basic Information
| ChEMBL ID | CHEMBL199241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSKSBHBGNRQEFN-DEOSSOPVSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
662.5
MW (Da)
5.66
ALogP
6
HBA
3
HBD
134.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.39 | 6.39 | 404.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.97 | 5.97 | 1060.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.52 | 5.52 | 3010.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.52 | 4.52 | 30000.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 2.1 | nM | 8.68 | Inhibitory concentration against MMP-13 | 16153831 |
| Neutrophil collagenase | IC50 | = | 404.0 | nM | 6.39 | Inhibitory concentration against MMP-8 | 16153831 |
| Stromelysin-1 | IC50 | = | 1060.0 | nM | 5.97 | Inhibitory concentration against MMP-3 | 16153831 |
| 72 kDa type IV collagenase | IC50 | = | 1370.0 | nM | 5.86 | Inhibitory concentration against MMP-2 | 16153831 |
| Matrilysin | IC50 | = | 3010.0 | nM | 5.52 | Inhibitory concentration against MMP-7 | 16153831 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory concentration against Aggrecanase 1 | 16153831 |
| Matrix metalloproteinase-14 | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory concentration against MMP-14 | 16153831 |
| Matrix metalloproteinase-14 | IC50 | = | 30199.52 | nM | 4.52 | Inhibition of MMP14 | 17275314 |
| Interstitial collagenase | IC50 | = | 60000.0 | nM | 4.22 | Inhibitory concentration against MMP-1 | 16153831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Interstitial collagenase | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Collagenase 3 | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Unchecked | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | 72 kDa type IV collagenase | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Stromelysin-1 | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Matrilysin | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Neutrophil collagenase | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Matrix metalloproteinase-9 | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Matrix metalloproteinase-14 | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 16153831 | 10.1016/j.bmcl.2005.08.001 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine