Compound Detail
CHEMBL399029
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C[C@@H]1CN([C@@H](CN(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL399029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOPDBSPAOGDGKV-MRUHUIDDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
3.25
ALogP
7
HBA
2
HBD
108.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of MMP9 | 18083558 |
| 72 kDa type IV collagenase | IC50 | = | 5.6 | nM | 8.25 | 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