Compound Detail
CHEMBL514495
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Basic Information
| ChEMBL ID | CHEMBL514495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTRVCICYKILIEH-SQFISAMPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
3.09
ALogP
7
HBA
1
HBD
77.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of human recombinant MMP13 expressed in Escherichia coli | 18358729 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18358729 | 10.1016/j.bmc.2008.03.004 | Collagenase 3 | 2 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | 72 kDa type IV collagenase | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Stromelysin-1 | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Neutrophil collagenase | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Matrix metalloproteinase-9 | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Macrophage metalloelastase | 1 |
| 18358729 | 10.1016/j.bmc.2008.03.004 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine