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Compound Detail

CHEMBL220745

PODOCARPUSFLAVONE A
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COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220745
Name PODOCARPUSFLAVONE A
Phase Preclinical
Structure Type MOL
InChI Key RBTRUVNXLDXHBJ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

552.5
MW (Da)
5.44
ALogP
10
HBA
5
HBD
170.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H20O10
MW 552.49
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness 1.12

Activity Summary

IC50 9 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nonstructural protein 5
CHEMBL4295629
 IC50 6.12 6.12 750.0 1
BHK-21
CHEMBL614527
 IC50 6.12 6.12 750.0 1
L6
CHEMBL614793
 IC50 6.12 6.12 750.0 1
Beta-secretase 1
CHEMBL4822
 IC50 6.0 6.0 990.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 5.31 5.31 4900.0 1
HT-29
CHEMBL384
 IC50 5.1 5.1 7900.0 1
Cystathionine beta-synthase
CHEMBL3399911
 IC50 5.05 5.05 8900.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.72 19000.0 1
MCF7
CHEMBL387
 IC50 4.46 4.46 35100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L6 IC50 = 750.0 nM 6.12 Cytotoxicity against African green monkey COS-7 cells assessed as reduction in c... 34274831
BHK-21 IC50 = 750.0 nM 6.12 Cytotoxicity against hamster BHK-21 cells assessed as reduction in cell viabilit... 34274831
Nonstructural protein 5 IC50 = 750.0 nM 6.12 Inhibition of DENV NS5/RNA-dependent RNA polymerase 34274831
Beta-secretase 1 IC50 = 990.0 nM 6.0 Inhibition of BACE1 after 60 mins by FRET assay 20598535
Amyloid-beta precursor protein IC50 = 4900.0 nM 5.31 Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation ... 31138471
HT-29 IC50 = 7900.0 nM 5.1 Antiproliferative activity against human HT-29 cells assessed as decrease in cel... 30108705
Cystathionine beta-synthase IC50 = 8900.0 nM 5.05 Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as sub... 30108705
Unchecked IC50 = 19000.0 nM 4.72 Antiproliferative activity against human NCM356 cells assessed as decrease in ce... 30108705
MCF7 IC50 = 35100.0 nM 4.46 Cytotoxicity against human MCF7 cells measured after 24 hrs by MTT assay 34875389

Literature References

PubMed DOI Target Context # Activities
17027271 10.1016/j.bmcl.2006.09.042 ADMET 3
30108705 10.1039/C6MD00493H Unchecked 2
30108705 10.1039/C6MD00493H Cystathionine beta-synthase 2
25736997 10.1016/j.bmcl.2015.02.026 NON-PROTEIN TARGET 1
34274831 10.1016/j.ejmech.2021.113698 Nonstructural protein 5 1
34274831 10.1016/j.ejmech.2021.113698 BHK-21 1
34274831 10.1016/j.ejmech.2021.113698 L6 1
34875389 10.1016/j.bmcl.2021.128486 MCF7 1
31138471 10.1016/j.bmcl.2019.05.020 Amyloid-beta precursor protein 1
30108705 10.1039/C6MD00493H Cystathionine gamma-lyase 1
30108705 10.1039/C6MD00493H HT-29 1
26004578 10.1016/j.bmcl.2015.04.106 NON-PROTEIN TARGET 1
17027271 10.1016/j.bmcl.2006.09.042 Cathepsin K 1
20598535 10.1016/j.bmcl.2010.06.021 Beta-secretase 1 1
9134745 10.1021/np960608e OVCAR-3 1
17027271 10.1016/j.bmcl.2006.09.042 B16 1
17027271 10.1016/j.bmcl.2006.09.042 MCF7 1
17027271 10.1016/j.bmcl.2006.09.042 HT-29 1
17027271 10.1016/j.bmcl.2006.09.042 MDA-MB-231 1
17027271 10.1016/j.bmcl.2006.09.042 DU-145 1

Data from ChEMBL 36 via Core Engine