Compound Detail
CHEMBL421644
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Basic Information
| ChEMBL ID | CHEMBL421644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSGJDCITTFQFMZ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
0.72
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.18 | 7.18 | 66.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| Matrilysin CHEMBL4073 | IC50 | 5.82 | 5.82 | 1522.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibitory activity against matrix metalloprotease-9 (MMP-9) | 10669564 |
| Collagenase 3 | IC50 | = | 3.0 | nM | 8.52 | In vitro inhibitory activity against matrix metalloprotease-13 (MMP-13) | 10669564 |
| Collagenase 3 | IC50 | = | 3.02 | nM | 8.52 | Inhibition of MMP13 | 17275314 |
| Stromelysin-1 | IC50 | = | 66.07 | nM | 7.18 | Binding affinity towards matrix metalloprotease-3 | 11689071 |
| Stromelysin-1 | IC50 | = | 66.0 | nM | 7.18 | In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3) | 10669564 |
| Interstitial collagenase | IC50 | = | 81.0 | nM | 7.09 | In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1) | 10669564 |
| Matrilysin | IC50 | = | 1522.0 | nM | 5.82 | In vitro inhibitory activity against matrix metalloprotease-7 (MMP-7) | 10669564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689071 | 10.1021/jm010236t | Stromelysin-1 | 1 |
| 10669564 | 10.1021/jm990366q | Interstitial collagenase | 1 |
| 10669564 | 10.1021/jm990366q | Stromelysin-1 | 1 |
| 10669564 | 10.1021/jm990366q | Matrilysin | 1 |
| 10669564 | 10.1021/jm990366q | Matrix metalloproteinase-9 | 1 |
| 10669564 | 10.1021/jm990366q | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
| 29691139 | 10.1016/j.bmcl.2018.04.010 | Falcilysin | 1 |
| 29691139 | 10.1016/j.bmcl.2018.04.010 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine