Compound Detail
CHEMBL436580
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Basic Information
| ChEMBL ID | CHEMBL436580 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKBHNYUMIYQZNJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
-0.30
ALogP
8
HBA
2
HBD
142.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 6.83 | 6.83 | 147.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 62.0 | nM | 7.21 | In vitro inhibitory activity against matrix metalloprotease-1 (MMP-1) | 10669564 |
| Stromelysin-1 | IC50 | = | 146.99 | nM | 6.83 | Binding affinity towards matrix metalloprotease-3 | 11689071 |
| Stromelysin-1 | IC50 | = | 147.0 | nM | 6.83 | In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3) | 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 |
Data from ChEMBL 36 via Core Engine