Compound Detail
CHEMBL4213048
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COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
Basic Information
| ChEMBL ID | CHEMBL4213048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIVYZCJXXLBOGY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
554.5
MW (Da)
5.37
ALogP
10
HBA
5
HBD
166.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.43 | 4.43 | 37360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 37360.0 | nM | 4.43 | Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro... | 29921475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29921475 | 10.1016/j.bmcl.2018.06.024 | MGC-803 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | HepG2 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | A549 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | T-24 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | 72 kDa type IV collagenase | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | Stromelysin-1 | 1 |
| 29921475 | 10.1016/j.bmcl.2018.06.024 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine