Compound Detail
CHEMBL4208646
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COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12
Basic Information
| ChEMBL ID | CHEMBL4208646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUTWZGVRBJVENE-UHFFFAOYSA-N |
7
Targets
7
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 7 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 4.53 | 4.53 | 29270.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.51 | 4.51 | 31220.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.46 | 4.46 | 34960.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 4.46 | 4.46 | 34900.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.44 | 4.44 | 36510.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 4.34 | 4.34 | 45820.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.13 | 4.13 | 74340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 29270.0 | nM | 4.53 | Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro... | 29921475 |
| A549 | IC50 | = | 31220.0 | nM | 4.51 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 29921475 |
| HepG2 | IC50 | = | 34960.0 | nM | 4.46 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 29921475 |
| T-24 | IC50 | = | 34900.0 | nM | 4.46 | Cytotoxicity against human T24 cells assessed as reduction in cell viability aft... | 29921475 |
| MGC-803 | IC50 | = | 36510.0 | nM | 4.44 | Cytotoxicity against human MGC803 cells assessed as reduction in cell viability ... | 29921475 |
| 72 kDa type IV collagenase | IC50 | = | 45820.0 | nM | 4.34 | Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro... | 29921475 |
| Stromelysin-1 | IC50 | = | 74340.0 | nM | 4.13 | Inhibition of recombinant human MMP3 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