Compound Detail
CHEMBL4584968
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O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(OCCCCCF)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4584968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXWCLFCLBYYKME-GMAHTHKFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
2.69
ALogP
5
HBA
3
HBD
99.1
PSA (Ų)
0.25
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.07 | nM | 10.15 | Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(... | 30954331 |
| 72 kDa type IV collagenase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Neutrophil collagenase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Matrix metalloproteinase-9 | IC50 | = | 108.0 | nM | 6.97 | Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30954331 | 10.1016/j.bmc.2019.03.056 | Escherichia coli | 4 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Unchecked | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | 72 kDa type IV collagenase | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Neutrophil collagenase | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Matrix metalloproteinase-9 | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine