Compound Detail
CHEMBL5831615
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CC(CC1(CCNC(=O)OC(C)(C)C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5831615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUOKZLGAMXUMSE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
2.13
ALogP
6
HBA
3
HBD
120.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.67 | 7.67 | 21.2 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 16.0 | nM | 7.8 | In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... | - |
| Collagenase 3 | IC50 | = | 21.2 | nM | 7.67 | In Vitro Assay: MMP-13:The basis for the assay is the cleavage of the substrate ... | - |
| Matrix metalloproteinase-14 | IC50 | = | 26.0 | nM | 7.58 | In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1320.0 | nM | 5.88 | In Vitro Assay: TACE:The basis for the assay is the cleavage of the substrate 5F... | - |
Data from ChEMBL 36 via Core Engine