Compound Detail
CHEMBL4441587
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4441587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPPQTJSDCSGPAX-GOTSBHOMSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
1.00
ALogP
6
HBA
3
HBD
102.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.26
Ki 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 6.7 | 6.7 | 198.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.53 | 4.53 | 29500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 55.0 | nM | 7.26 | Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Collagenase 3 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(... | 30954331 |
| Neutrophil collagenase | IC50 | = | 198.0 | nM | 6.7 | Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Matrix metalloproteinase-9 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Unchecked | Ki | = | 4100.0 | nM | 5.39 | Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... | 30954331 |
| Unchecked | IC50 | = | 29500.0 | nM | 4.53 | 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 | Escherichia coli | 4 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Unchecked | 2 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella pneumoniae | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella oxytoca | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Enterobacter cloacae | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella aerogenes | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Proteus mirabilis | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Proteus vulgaris | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Citrobacter freundii | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Pseudomonas aeruginosa | 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