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Compound Detail

CHEMBL451476

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COc1cc2c(=O)oc3c(OC)c(O)cc4c(=O)oc(c1OC)c2c34
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451476
Phase Preclinical
Structure Type MOL
InChI Key LXEQIOGTMDLLEC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
2.22
ALogP
8
HBA
1
HBD
108.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H12O8
MW 344.28
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness 1.13

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcription factor p65
CHEMBL5533
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcription factor p65 IC50 = 1600.0 nM 5.8 Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa... 30057155

Literature References

PubMed DOI Target Context # Activities
15620261 10.1021/np0498051 Brain 3
15620261 10.1021/np0498051 Plasma 3
18271551 10.1021/np7007347 Human immunodeficiency virus 1 2
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
18271551 10.1021/np7007347 P388 1
38142509 10.1016/j.ejmech.2023.116040 SW-620 1
30057155 10.1016/j.bmc.2018.07.025 Transcription factor p65 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-435 1
30057155 10.1016/j.bmc.2018.07.025 OVCAR-3 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-231 1
3668557 10.1021/np50051a008 P388 1
18271551 10.1021/np7007347 KB 1
18271551 10.1021/np7007347 Col2 1
18271551 10.1021/np7007347 MCF7 1
18271551 10.1021/np7007347 Lu1 1
18271551 10.1021/np7007347 NON-PROTEIN TARGET 1
18271551 10.1021/np7007347 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine