Compound Detail
CHEMBL3900916
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O=C(NCc1cccc(-c2ccc(CS(=O)(=O)Cc3n[nH]c(=O)[nH]3)cc2)c1)c1nc2scc(-c3cccc(Cl)c3)c2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL3900916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGMNWCDIIMBGAR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
647.1
MW (Da)
4.43
ALogP
8
HBA
4
HBD
170.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Stromelysin-2 CHEMBL4270 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.38 | nM | 9.42 | Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| Stromelysin-2 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2... | 27825552 |
| 72 kDa type IV collagenase | IC50 | = | 86.0 | nM | 7.07 | Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 ... | 27825552 |
| Neutrophil collagenase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of recombinant human AMPA-activated MMP8 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 | Stromelysin-2 | 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 |
Data from ChEMBL 36 via Core Engine