Compound Detail
CHEMBL4072836
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Basic Information
| ChEMBL ID | CHEMBL4072836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTJBTJMEXZEGIF-XIKOKIGWSA-N |
11
Targets
20
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
2.38
ALogP
3
HBA
3
HBD
87.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 20 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADAM metallopeptidase with thrombospondin type 1 motif 4 CHEMBL3988592 | IC50 | 9.0 | 7.745 | 1.0 | 2 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 8.7 | 8.3667 | 2.0 | 3 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| A disintegrin-like and metallopeptidase (Reprolysin type) with thrombospondin type 1 motif, 5 (Aggrecanase-2) CHEMBL3988600 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 7.58 | 7.58 | 26.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.36 | 6.36 | 439.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.15 | 5.835 | 704.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.05 | 6.05 | 897.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.38 | 5.38 | 4189.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.1 | 5.1 | 7990.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.82 | 4.815 | 15000.0 | 2 |
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