Compound Detail
CHEMBL49411
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Basic Information
| ChEMBL ID | CHEMBL49411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBYHBQIDTNHWJF-HXUWFJFHSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
3.33
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.62 | 6.095 | 240.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 290800.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 240.0 | nM | 6.62 | Inhibitory activity against human gelatinase B (Matrix metalloprotease-9) | 9484512 |
| 72 kDa type IV collagenase | IC50 | = | 310.0 | nM | 6.51 | Inhibitory activity against human gelatinase A (matrix metalloprotease-2 MMP2) | 9484512 |
| Matrix metalloproteinase-9 | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory activity against Matrix metalloprotease-9 (concentration required for... | 10346925 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 4300.0 | nM | 5.37 | Inhibitory activity against human Aggrecanase 1 | 16275085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9484512 | 10.1021/jm9707582 | Matrix metalloproteinase-9 | 1 |
| 9484512 | 10.1021/jm9707582 | 72 kDa type IV collagenase | 1 |
| 9484512 | 10.1021/jm9707582 | Mus musculus | 1 |
| 10346925 | 10.1021/jm980514x | Matrix metalloproteinase-9 | 1 |
| 16275085 | 10.1016/j.bmcl.2005.10.001 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
Data from ChEMBL 36 via Core Engine