Compound Detail
CHEMBL3589199
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
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
Basic Information
| ChEMBL ID | CHEMBL3589199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXASPPWQHFOWPL-LFXZADKFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
-0.24
ALogP
12
HBA
7
HBD
199.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.3
Kd 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Kd | = | 100.0 | nM | 7.0 | Binding affinity to human full length MMP9 by CD spectral analysis | 28493718 |
| Matrix metalloproteinase-9 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of recombinant human full length MMP9 preincubated for 1 hr followed ... | 28493718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28493718 | 10.1021/acs.jnatprod.6b00957 | Mus musculus | 9 |
| 28493718 | 10.1021/acs.jnatprod.6b00957 | Matrix metalloproteinase-9 | 7 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Unchecked | 4 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | ADMET | 3 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Tyrosinase | 2 |
| 25987378 | 10.1016/j.bmcl.2015.04.052 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine