Compound Detail
CHEMBL382705
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL382705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRCQPJPKKZDRND-HRCADAONSA-N |
4
Targets
5
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
395.9
MW (Da)
2.08
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.15
IC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.5 | 6.5 | 316.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 388.6 | nM | Rattus norvegicus |
| F | 47.1 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 0.7 | nM | 9.15 | Binding affinity to recombinant MMP1 | 16516469 |
| Collagenase 3 | Ki | = | 2.0 | nM | 8.7 | Binding affinity to recombinant MMP13 | 16516469 |
| Stromelysin-1 | Ki | = | 5.0 | nM | 8.3 | Binding affinity to recombinant MMP3 | 16516469 |
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 5.0 | nM | 8.3 | Binding affinity to recombinant TACE | 16516469 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 316.0 | nM | 6.5 | Inhibition of LPS/interferon gamma-stimulated TNFalpha release from HPBMC | 16516469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Disintegrin and metalloproteinase domain-containing protein 17 | 7 |
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Rattus norvegicus | 4 |
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Interstitial collagenase | 1 |
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Stromelysin-1 | 1 |
| 16516469 | 10.1016/j.bmcl.2006.02.042 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine