Compound Detail
CHEMBL428591
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CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCC(c2ccccc2)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL428591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHHTZGVOGIKLTQ-SANMLTNESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
5.02
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of MMP9 | 18083558 |
| 72 kDa type IV collagenase | IC50 | = | 47.0 | nM | 7.33 | Inhibition of MMP2 | 18083558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083558 | 10.1016/j.bmcl.2007.11.129 | 72 kDa type IV collagenase | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Matrix metalloproteinase-9 | 1 |
| 18083558 | 10.1016/j.bmcl.2007.11.129 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine