Compound Detail
CHEMBL398644
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CS(=O)(=O)N(C[C@@H](C(=O)NO)N1CCC(O)CC1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL398644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHIHZVBFDJREPF-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.5
MW (Da)
2.59
ALogP
7
HBA
3
HBD
119.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of MMP9 | 18083558 |
| 72 kDa type IV collagenase | IC50 | = | 5.7 | nM | 8.24 | 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