Compound Detail
CHEMBL4536692
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O=C(NO)[C@@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4536692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLDMWDXYWMJUAA-XPWALMASSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
-0.03
ALogP
7
HBA
4
HBD
122.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.5
Ki 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Collagenase 3 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(... | 30954331 |
| Neutrophil collagenase | IC50 | = | 172.0 | nM | 6.76 | Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Unchecked | Ki | = | 340.0 | nM | 6.47 | Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... | 30954331 |
| Matrix metalloproteinase-9 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... | 30954331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30954331 | 10.1016/j.bmc.2019.03.056 | Unchecked | 5 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Escherichia coli | 4 |
| 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 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | MMP-2/MMP-9 | 1 |
Data from ChEMBL 36 via Core Engine