Compound Detail
CHEMBL330028
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Basic Information
| ChEMBL ID | CHEMBL330028 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGKNBDGHNBOSGD-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.74
ALogP
3
HBA
2
HBD
83.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.42
Ki 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 10.42 | 10.42 | 0.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 10.21 | 10.21 | 0.1 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 0.038 | nM | 10.42 | Inhibition of MMP3 (unknown origin) | 23287054 |
| 72 kDa type IV collagenase | IC50 | = | 0.04 | nM | 10.4 | Inhibition of MMP2 (unknown origin) | 23287054 |
| Collagenase 3 | IC50 | = | 0.062 | nM | 10.21 | Inhibition of MMP13 (unknown origin) | 23287054 |
| 72 kDa type IV collagenase | Ki | = | 2000.0 | nM | 5.7 | Inhibition of human Matrix metalloprotease-2 | 12217351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12217351 | 10.1016/s0960-894x(02)00564-4 | 72 kDa type IV collagenase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Macrophage metalloelastase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Interstitial collagenase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Matrix metalloproteinase-9 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Stromelysin-1 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Collagenase 3 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine