Compound Detail
CHEMBL399400
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 | CHEMBL399400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPBWNXRDTAWPAP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
1.39
ALogP
8
HBA
4
HBD
145.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.0 | 6.3 | 10.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.48 | 6.48 | 334.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.98 | 5.98 | 1038.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human TACE expressed in CHO cells by FRET assay | 17606376 |
| 72 kDa type IV collagenase | IC50 | = | 334.0 | nM | 6.48 | Inhibition of human recombinant MMP2 | 17606376 |
| Collagenase 3 | IC50 | = | 1038.0 | nM | 5.98 | Inhibition of human recombinant MMP13 | 17606376 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human TACE in human whole blood | 17606376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17606376 | 10.1016/j.bmc.2007.06.031 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | 72 kDa type IV collagenase | 1 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | Collagenase 3 | 1 |
| 17606376 | 10.1016/j.bmc.2007.06.031 | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine