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Compound Detail

CHEMBL370963

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COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370963
Phase Preclinical
Structure Type MOL
InChI Key DYDFNKUHYXHWFM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.51
ALogP
8
HBA
0
HBD
85.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O8
MW 402.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.81

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.05 6.05 900.0 1
Monocyte
CHEMBL614076
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 900.0 nM 6.05 TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells 15240100
Monocyte IC50 = 20000.0 nM 4.7 Inhibition of TNFalpha expression in LPS-stimulated human monocytes treated 30 m... 10096854

Literature References

PubMed DOI Target Context # Activities
18656366 10.1016/j.bmc.2008.07.018 RBL-2H3 4
15828817 10.1021/jm040770b HT-29 2
10096854 10.1021/np980431j Monocyte 1
18656366 10.1016/j.bmc.2008.07.018 Tyrosine-protein kinase Lyn 1
18656366 10.1016/j.bmc.2008.07.018 Tyrosine-protein kinase SYK 1
18656366 10.1016/j.bmc.2008.07.018 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 1
18656366 10.1016/j.bmc.2008.07.018 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 1
18656366 10.1016/j.bmc.2008.07.018 Mitogen-activated protein kinase 8 1
18656366 10.1016/j.bmc.2008.07.018 Unchecked 1
18656366 10.1016/j.bmc.2008.07.018 Radical scavenging activity 1
15240100 10.1016/j.bbrc.2004.06.020 ATP-dependent translocase ABCB1 1
28049590 10.1016/j.bmcl.2016.12.051 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1

Data from ChEMBL 36 via Core Engine