Compound Detail
CHEMBL208009
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Basic Information
| ChEMBL ID | CHEMBL208009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BODLESUVCQEUII-UHFFFAOYSA-N |
8
Targets
8
Activities
2
Assay Types
16
PK Parameters
20
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
2.87
ALogP
6
HBA
4
HBD
112.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.75
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Matrilysin CHEMBL4073 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.04 | 7.04 | 91.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | Ki | 7.01 | 7.01 | 97.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.66 | 6.66 | 217.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 1 CHEMBL5133 | Ki | 6.11 | 6.11 | 776.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | Ki | 5.74 | 5.74 | 1834.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 980.02 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 153.84 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 5095.19 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3748.73 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 126.0 | nM | Canis lupus familiaris |
| Cmax | 2484.0 | nM | Rattus norvegicus |
| F | 8.0 | % | Canis lupus familiaris |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | hr | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| Tmax | 0.63 | hr | Canis lupus familiaris |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of porcine TACE | 16516466 |
| Matrilysin | Ki | = | 18.0 | nM | 7.75 | Binding affinity to MMP7 | 16516466 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 16516466 |
| Stromelysin-1 | Ki | = | 91.0 | nM | 7.04 | Binding affinity to MMP3 | 16516466 |
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | Ki | = | 97.0 | nM | 7.01 | Binding affinity to ADAMTS5 | 16516466 |
| Neutrophil collagenase | Ki | = | 217.0 | nM | 6.66 | Binding affinity to MMP8 | 16516466 |
| A disintegrin and metalloproteinase with thrombospondin motifs 1 | Ki | = | 776.0 | nM | 6.11 | Binding affinity to ADAMTS1 | 16516466 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | Ki | = | 1834.0 | nM | 5.74 | Binding affinity to ADAMTS4 | 16516466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Canis familiaris | 10 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Rattus norvegicus | 10 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | No relevant target | 2 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Matrix metalloproteinase-14 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Homo sapiens | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Pan troglodytes | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | A disintegrin and metalloproteinase with thrombospondin motifs 1 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Matrix metalloproteinase-16 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Mus musculus | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Matrix metalloproteinase-15 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Neutrophil collagenase | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Matrilysin | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Stromelysin-1 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Caco-2 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Collagenase 3 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | Matrix metalloproteinase-9 | 1 |
| 16516466 | 10.1016/j.bmcl.2006.02.015 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine