Compound Detail
CHEMBL1801948
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C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(O)cc(O)c2C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL1801948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVEKMPNUMRVXDU-DWCLIQAISA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
1.30
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription factor p65 CHEMBL5533 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| SF-268 CHEMBL613977 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription factor p65 | IC50 | = | 750.0 | nM | 6.12 | Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by E... | 21513293 |
| NCI-H460 | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human H460 cells after 72 hrs by MTS assay | 21513293 |
| SF-268 | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against human SF268 cells after 72 hrs by MTS assay | 21513293 |
| MCF7 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay | 21513293 |
| HT-29 | IC50 | = | 11500.0 | nM | 4.94 | Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay | 21513293 |
| MDA-MB-435 | IC50 | = | 15800.0 | nM | 4.8 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTS assay | 21513293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21513293 | 10.1021/np200062x | MCF7 | 1 |
| 21513293 | 10.1021/np200062x | NCI-H460 | 1 |
| 21513293 | 10.1021/np200062x | SF-268 | 1 |
| 21513293 | 10.1021/np200062x | HT-29 | 1 |
| 21513293 | 10.1021/np200062x | MDA-MB-435 | 1 |
| 21513293 | 10.1021/np200062x | Transcription factor p65 | 1 |
| 21513293 | 10.1021/np200062x | Escherichia coli | 1 |
| 21513293 | 10.1021/np200062x | Staphylococcus aureus | 1 |
| 21513293 | 10.1021/np200062x | Mycolicibacterium smegmatis | 1 |
| 21513293 | 10.1021/np200062x | Bacillus subtilis | 1 |
Data from ChEMBL 36 via Core Engine