Compound Detail
CHEMBL429674
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Basic Information
| ChEMBL ID | CHEMBL429674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITVUSPVMUHFUQB-AZUAARDMSA-N |
4
Targets
4
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.13
ALogP
6
HBA
3
HBD
105.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Ki 2 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 6.49 | 6.49 | 327.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 5.48 | 5.48 | 3306.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2348.62 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3053.76 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| T1/2 | 14.0 | hr | Rattus norvegicus |
| T1/2 | 3.2 | 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 | = | 2.0 | nM | 8.7 | Inhibition of pig TACE | 18282708 |
| Blood | IC50 | = | 65.0 | nM | 7.19 | Inhibition of LPS-induced TNFalpha release in human whole blood | 18282708 |
| Macrophage metalloelastase | Ki | = | 327.0 | nM | 6.49 | Inhibition of MMP12 | 18282708 |
| Stromelysin-1 | Ki | = | 3306.0 | nM | 5.48 | Inhibition of MMP3 | 18282708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Rattus norvegicus | 7 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Blood | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | 72 kDa type IV collagenase | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Stromelysin-1 | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Matrilysin | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Macrophage metalloelastase | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine