Compound Detail
CHEMBL4539203
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CC1(C)O[C@@H]2[C@@H](CN(C(=O)c3ccc(C#Cc4ccc(CN5CCOCC5)cc4)cc3)[C@H]2C(=O)NO)O1
Basic Information
| ChEMBL ID | CHEMBL4539203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXAYUKGBGSGLSH-UBFVSLLYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
1.77
ALogP
7
HBA
2
HBD
100.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human MMP2 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 | 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