Compound Detail
CHEMBL1630091
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Basic Information
| ChEMBL ID | CHEMBL1630091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNOIUBNRWWBQDJ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
12
PK Parameters
7
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
4.12
ALogP
6
HBA
2
HBD
92.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.55 | 8.385 | 0.3 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1880.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4690.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 44.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2443.31 | nM | Rattus norvegicus |
| F | 41.61 | % | Rattus norvegicus |
| MRT | 1.14 | hr | Rattus norvegicus |
| MRT | 2.9 | hr | Rattus norvegicus |
| T1/2 | 1.217 | hr | Homo sapiens |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 3.19 | hr | Rattus norvegicus |
| Tmax | 2.0 | 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 | = | 0.28 | nM | 9.55 | Inhibition of human TACE by fluorescent spectroscopy | 21078557 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human TNF-alpha by fluorescent spectroscopy | 21078557 |
| Stromelysin-1 | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of human MMP3 in cell-free system by fluorescent spectroscopy | 21078557 |
| Matrix metalloproteinase-9 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of human MMP9 in cell-free system by fluorescent spectroscopy | 21078557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21078557 | 10.1016/j.bmc.2010.10.006 | Rattus norvegicus | 17 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Mus musculus | 2 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Liver microsomes | 2 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Interstitial collagenase | 1 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Stromelysin-1 | 1 |
| 21078557 | 10.1016/j.bmc.2010.10.006 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine