Compound Detail
CHEMBL3955404
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CC(C)[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3955404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXXYNKXMRXANKX-KXBFYZLASA-N |
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
2.62
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 8.1 | 7.6733 | 8.0 | 3 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| A disintegrin-like and metallopeptidase (Reprolysin type) with thrombospondin type 1 motif, 5 (Aggrecanase-2) CHEMBL3988600 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 5.47 | 5.47 | 3365.0 | 2 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.28 | 5.28 | 5220.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.25 | 4.25 | 56800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28613895 | 10.1021/acs.jmedchem.7b00650 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 2 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | 72 kDa type IV collagenase | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Stromelysin-1 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Macrophage metalloelastase | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Collagenase 3 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Matrix metalloproteinase-14 | 1 |
| 28613895 | 10.1021/acs.jmedchem.7b00650 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine