Compound Detail
CHEMBL1928924
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COc1cccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3cccc(OC)c3OC)c(O)cc2O)c1OC
Basic Information
| ChEMBL ID | CHEMBL1928924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPRVPJHTCHPJMT-PHEQNACWSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
4.92
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.69
IC50 2 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
| KB CHEMBL398 | EC50 | 5.69 | 5.69 | 2060.0 | 1 |
| DU-145 CHEMBL613508 | EC50 | 5.61 | 5.61 | 2450.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.36 | 5.36 | 4380.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.29 | 5.29 | 5140.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.05 | 4.05 | 89020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 ... | 22115618 |
| KB | EC50 | = | 2060.0 | nM | 5.69 | Cytotoxicity against human KB cells after 3 days by SRB assay | 22115618 |
| DU-145 | EC50 | = | 2450.0 | nM | 5.61 | Cytotoxicity against human DU145 cells after 3 days by SRB assay | 22115618 |
| A549 | EC50 | = | 4380.0 | nM | 5.36 | Cytotoxicity against human A549 cells after 3 days by SRB assay | 22115618 |
| NON-PROTEIN TARGET | EC50 | = | 5140.0 | nM | 5.29 | Cytotoxicity against human KBVIN cells after 3 days by SRB assay | 22115618 |
| Unchecked | IC50 | = | 89020.0 | nM | 4.05 | Inhibition of NOX-dependent ROS production in mouse BV2 cells by chemiluminescen... | 22115618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22115618 | 10.1016/j.ejmech.2011.10.026 | A549 | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | DU-145 | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | KB | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | NON-PROTEIN TARGET | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | Nitric oxide synthase, inducible | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | Unchecked | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | Radical scavenging activity | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | Transcription factor p65 | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | NF-kappa-B inhibitor alpha | 1 |
Data from ChEMBL 36 via Core Engine