Compound Detail
CHEMBL3960062
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O=C(NCc1cccc(OCCCS(=O)(=O)N2CCCCC2C(=O)O)c1)c1nc2ccccc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3960062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEPHXSICDJEKLG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
1.89
ALogP
7
HBA
3
HBD
158.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.24 | nM | 9.62 | Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| 72 kDa type IV collagenase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Neutrophil collagenase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Stromelysin-2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Macrophage metalloelastase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant human AMPA-activated MMP12 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Stromelysin-1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27825552 | 10.1016/j.bmc.2016.09.009 | Collagenase 3 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | 72 kDa type IV collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Neutrophil collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Stromelysin-2 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Macrophage metalloelastase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Stromelysin-1 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Interstitial collagenase | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Matrilysin | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Matrix metalloproteinase-9 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Matrix metalloproteinase-14 | 1 |
| 27825552 | 10.1016/j.bmc.2016.09.009 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
Data from ChEMBL 36 via Core Engine