Compound Detail
CHEMBL515980
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Basic Information
| ChEMBL ID | CHEMBL515980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBZNOZAJAJRTII-GOSISDBHSA-N |
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
2.08
ALogP
6
HBA
3
HBD
133.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
| Matrix metalloproteinase-16 CHEMBL2200 | IC50 | 8.81 | 8.81 | 1.6 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.64 | 5.64 | 2290.0 | 1 |
| Elastase CHEMBL1075146 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.33 | nM | 9.48 | Inhibition of MMP13 | 19053764 |
| Neutrophil collagenase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of MMP8 | 19053764 |
| 72 kDa type IV collagenase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human recombinant MMP2 transfected in mouse melanoma cells | 19053764 |
| Matrix metalloproteinase-9 | IC50 | = | 0.77 | nM | 9.11 | Inhibition of MMP9 | 19053764 |
| Matrix metalloproteinase-16 | IC50 | = | 1.56 | nM | 8.81 | Inhibition of MMP16 | 19053764 |
| Matrix metalloproteinase-14 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of MMP14 | 19053764 |
| Stromelysin-1 | IC50 | = | 6.7 | nM | 8.17 | Inhibition of MMP3 using Mca-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as... | 22017477 |
| Interstitial collagenase | IC50 | = | 59.0 | nM | 7.23 | Inhibition of MMP1 | 19053764 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2290.0 | nM | 5.64 | Inhibition of TACE | 19053764 |
| Elastase | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nit... | 25462250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053764 | 10.1021/jm800964f | Unchecked | 3 |
| 25462250 | 10.1016/j.ejmech.2014.10.009 | Elastase | 2 |
| 19053764 | 10.1021/jm800964f | Interstitial collagenase | 1 |
| 19053764 | 10.1021/jm800964f | 72 kDa type IV collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Neutrophil collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-9 | 1 |
| 19053764 | 10.1021/jm800964f | Collagenase 3 | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-14 | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-16 | 1 |
| 19053764 | 10.1021/jm800964f | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 22017477 | 10.1021/jm200593b | Stromelysin-1 | 1 |
| 22017477 | 10.1021/jm200593b | Matrilysin | 1 |
| 22017477 | 10.1021/jm200593b | Macrophage metalloelastase | 1 |
| 25462250 | 10.1016/j.ejmech.2014.10.009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine