Compound Detail
CHEMBL1928927
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COc1ccc(OC)c(/C=C/C(=O)c2cc(C(=O)/C=C/c3cc(OC)ccc3OC)c(O)cc2O)c1
Basic Information
| ChEMBL ID | CHEMBL1928927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJRRZTWGKVNIKR-NXZHAISVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
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
IC50 2 meas. best 4.63
EC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 4.63 | 4.63 | 23290.0 | 1 |
| KB CHEMBL398 | EC50 | 4.4 | 4.4 | 40080.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.02 | 4.02 | 94970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 23290.0 | nM | 4.63 | Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse BV2 ... | 22115618 |
| KB | EC50 | = | 40080.0 | nM | 4.4 | Cytotoxicity against human KB cells after 3 days by SRB assay | 22115618 |
| Unchecked | IC50 | = | 94970.0 | nM | 4.02 | 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 | 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 | A549 | 1 |
| 22115618 | 10.1016/j.ejmech.2011.10.026 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine