Compound Detail
CHEMBL4216342
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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 | CHEMBL4216342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDWSDIACYSFCGJ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
5.30
ALogP
10
HBA
5
HBD
163.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.59 | 4.59 | 25430.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.58 | 4.58 | 26020.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.56 | 4.56 | 27710.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 4.56 | 4.56 | 27450.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.55 | 4.55 | 28230.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.45 | 4.45 | 35670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 25430.0 | nM | 4.59 | Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro... | 29921475 |
| MGC-803 | IC50 | = | 26020.0 | nM | 4.58 | Cytotoxicity against human MGC803 cells assessed as reduction in cell viability ... | 29921475 |
| A549 | IC50 | = | 27710.0 | nM | 4.56 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 29921475 |
| T-24 | IC50 | = | 27450.0 | nM | 4.56 | Cytotoxicity against human T24 cells assessed as reduction in cell viability aft... | 29921475 |
| HepG2 | IC50 | = | 28230.0 | nM | 4.55 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 29921475 |
| 72 kDa type IV collagenase | IC50 | = | 35670.0 | nM | 4.45 | Inhibition of recombinant human MMP2 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