Compound Detail
CHEMBL5849058
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C[C@@H](C[C@@]1(C)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(Cl)c2)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL5849058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVCCYYKMLFBFPP-SYTFOFBDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
410.9
MW (Da)
2.14
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.64 | 5.64 | 2295.0 | 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 | = | 18.0 | nM | 7.75 | In Vitro Assay: ADAMTS-5:Protocol 2: The basis for the assay is the cleavage of ... | - |
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | In Vitro Assay: ADAMTS-4:The basis for the assay is the cleavage of the substrat... | - |
| Matrix metalloproteinase-14 | IC50 | = | 2295.0 | nM | 5.64 | In Vitro Assay: MMP-14:The basis for the assay is the cleavage of the substrate ... | - |
Data from ChEMBL 36 via Core Engine