Compound Detail
CHEMBL382201
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 | CHEMBL382201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZVYQWLRCHLAGK-KRWDZBQOSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
2.80
ALogP
4
HBA
3
HBD
112.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.16
IC50 2 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | Ki | = | 700.0 | nM | 6.16 | Inhibitory activity against MMP8 | 16451058 |
| Unchecked | Ki | = | 700.0 | nM | 6.16 | Inhibition of MMP | 17228863 |
| Neutrophil collagenase | IC50 | = | 810.0 | nM | 6.09 | Inhibition of MMP8 | 17088065 |
| 72 kDa type IV collagenase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human recombinant MMP2 expressed in mouse myeloma cells | 17088065 |
| 72 kDa type IV collagenase | Ki | = | 1200.0 | nM | 5.92 | Inhibitory activity against MMP2 | 16451058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451058 | 10.1021/jm050787+ | 72 kDa type IV collagenase | 1 |
| 16451058 | 10.1021/jm050787+ | Neutrophil collagenase | 1 |
| 16451058 | 10.1021/jm050787+ | Stromelysin-1 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Interstitial collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Stromelysin-1 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrilysin | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrix metalloproteinase-9 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Collagenase 3 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Matrix metalloproteinase-14 | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | 72 kDa type IV collagenase | 1 |
| 17088065 | 10.1016/j.bmc.2006.10.047 | Neutrophil collagenase | 1 |
| 17228863 | 10.1021/jm0608457 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine