Compound Detail
CHEMBL439012
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Basic Information
| ChEMBL ID | CHEMBL439012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBPHFUSOSQRLMX-MRXNPFEDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
2.92
ALogP
8
HBA
3
HBD
151.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein 1 CHEMBL3898 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bone morphogenetic protein 1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human procollagen C-proteinase expressed in CHO cells | 17591762 |
| Matrix metalloproteinase-9 | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of MMP9 | 17591762 |
| Stromelysin-1 | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of MMP3 | 17591762 |
| 72 kDa type IV collagenase | IC50 | = | 92000.0 | nM | 4.04 | Inhibition of MMP2 | 17591762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17591762 | 10.1021/jm061010z | Interstitial collagenase | 4 |
| 17591762 | 10.1021/jm061010z | 72 kDa type IV collagenase | 4 |
| 17591762 | 10.1021/jm061010z | Stromelysin-1 | 4 |
| 17591762 | 10.1021/jm061010z | Matrix metalloproteinase-9 | 4 |
| 17591762 | 10.1021/jm061010z | Matrix metalloproteinase-14 | 4 |
| 17591762 | 10.1021/jm061010z | Collagenase 3 | 4 |
| 17591762 | 10.1021/jm061010z | No relevant target | 3 |
| 17591762 | 10.1021/jm061010z | Bone morphogenetic protein 1 | 1 |
| 17591762 | 10.1021/jm061010z | Fibroblast | 1 |
| 17591762 | 10.1021/jm061010z | Skin | 1 |
Data from ChEMBL 36 via Core Engine