Compound Detail
CHEMBL561039
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Basic Information
| ChEMBL ID | CHEMBL561039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJDPTHLLJDQIMT-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
2.81
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 56.0 | nM | 7.25 | Inhibition of MMP2 | 19606871 |
| Collagenase 3 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of MMP13 | 19606871 |
| Neutrophil collagenase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of MMP8 | 19606871 |
| Matrix metalloproteinase-9 | IC50 | = | 680.0 | nM | 6.17 | Inhibition of MMP9 | 19606871 |
| Matrix metalloproteinase-14 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant MMP14 | 19606871 |
| Stromelysin-1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of MMP3 | 19606871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19606871 | 10.1021/jm900261f | Interstitial collagenase | 1 |
| 19606871 | 10.1021/jm900261f | 72 kDa type IV collagenase | 1 |
| 19606871 | 10.1021/jm900261f | Stromelysin-1 | 1 |
| 19606871 | 10.1021/jm900261f | Neutrophil collagenase | 1 |
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-9 | 1 |
| 19606871 | 10.1021/jm900261f | Collagenase 3 | 1 |
| 19606871 | 10.1021/jm900261f | Matrix metalloproteinase-14 | 1 |
Data from ChEMBL 36 via Core Engine