Compound Detail
CHEMBL2064541
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COc1ccc(S(=O)(=O)N(Cc2ccc(OCCOCCOCCOCCOCc3cn(CCF)nn3)cc2)[C@@H](C(=O)NO)C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL2064541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDXZUNJRYLVZAT-WJOKGBTCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
711.8
MW (Da)
2.62
ALogP
13
HBA
2
HBD
172.8
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil collagenase CHEMBL4588 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil collagenase | IC50 | = | 0.2 | nM | 9.7 | Inhibition of MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-... | 22540974 |
| Matrix metalloproteinase-9 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-... | 22540974 |
| 72 kDa type IV collagenase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-... | 22540974 |
| Collagenase 3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4... | 22540974 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22540974 | 10.1021/jm300199g | 72 kDa type IV collagenase | 1 |
| 22540974 | 10.1021/jm300199g | Neutrophil collagenase | 1 |
| 22540974 | 10.1021/jm300199g | Matrix metalloproteinase-9 | 1 |
| 22540974 | 10.1021/jm300199g | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine