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Compound Detail

CHEMBL291426

HINOKIFLAVONE
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O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291426
Name HINOKIFLAVONE
Phase Preclinical
Structure Type MOL
InChI Key WTDHMFBJQJSTMH-UHFFFAOYSA-N
13
Targets
14
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

538.5
MW (Da)
5.55
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 C30H18O10
MW 538.46
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness 1.01

Activity Summary

IC50 11 meas. best 7.75
Ki 2 meas. best 4.92
EC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocyte
CHEMBL614076
 IC50 7.75 7.535 18.0 2
Nonstructural protein 5
CHEMBL4295629
 IC50 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 IC50 6.35 6.35 450.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.39 5.39 4100.0 1
OCI-AML2
CHEMBL2366220
 IC50 5.31 5.31 4900.0 1
PBMC
CHEMBL613107
 IC50 5.05 5.05 9000.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 5.02 5.02 9500.0 1
HL-60
CHEMBL383
 IC50 4.96 4.96 11000.0 1
Protein Mdm4
CHEMBL1255126
 Ki 4.92 4.92 12000.0 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Ki 4.89 4.89 13000.0 1
HCT-116
CHEMBL394
 IC50 4.85 4.85 14200.0 1
MCF7
CHEMBL387
 IC50 4.79 4.79 16300.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocyte IC50 = 18.0 nM 7.75 Inhibition of procoagulant activity in monocyte from human blood assessed as cou... 8882428
Monocyte IC50 = 48.0 nM 7.32 Inhibition of procoagulant activity in monocyte from human blood assessed as cou... 8882428
Nonstructural protein 5 IC50 = 260.0 nM 6.58 Inhibition of DENV C-terminal histidine-tagged NS5/RNA-dependent RNA polymerase 37159959
Unchecked IC50 = 450.0 nM 6.35 Inhibition of Dengue virus 2 RdRp using homopolymeric uridine RNA as template as... 26774922
Human immunodeficiency virus 1 EC50 = 4100.0 nM 5.39 Antiviral activity against HIV1 LAV-1 in PHA-stimulated human PBMC after 6 days 9322359
OCI-AML2 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human OCI-AML2 cells assessed as reduction in... 39185935
PBMC IC50 = 9000.0 nM 5.05 Cytotoxicity against uninfected PHA-stimulated human PBMC assessed as thymidine ... 9322359
Amyloid-beta precursor protein IC50 = 9500.0 nM 5.02 Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation ... 31138471
HL-60 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human HL-60 cells assessed as reduction in ce... 39185935
Protein Mdm4 Ki = 12000.0 nM 4.92 Binding affinity to MDMX (unknown origin) assessed as inhibition constant 39185935
E3 ubiquitin-protein ligase Mdm2 Ki = 13000.0 nM 4.89 Binding affinity to MDM2 (unknown origin) assessed as inhibition constant 39185935
HCT-116 IC50 = 14200.0 nM 4.85 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 39185935
MCF7 IC50 = 16300.0 nM 4.79 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 39185935
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 62000.0 nM 4.21 Inhibition of HIV1 recombinant reverse transcriptase p66/p51 expressed in Escher... 9322359

Literature References

PubMed DOI Target Context # Activities
8882428 10.1021/np960057s Monocyte 3
9322359 10.1021/np9700275 Human immunodeficiency virus type 1 reverse transcriptase 2
20116898 10.1016/j.ejmech.2010.01.005 Neuraminidase 2
26004578 10.1016/j.bmcl.2015.04.106 NON-PROTEIN TARGET 1
39185935 10.1021/acs.jmedchem.4c00913 MCF7 1
39185935 10.1021/acs.jmedchem.4c00913 OCI-AML2 1
39185935 10.1021/acs.jmedchem.4c00913 HCT-116 1
39185935 10.1021/acs.jmedchem.4c00913 Protein Mdm4 1
39185935 10.1021/acs.jmedchem.4c00913 E3 ubiquitin-protein ligase Mdm2 1
39185935 10.1021/acs.jmedchem.4c00913 HL-60 1
37159959 10.1016/j.ejmech.2023.115416 Nonstructural protein 5 1
31138471 10.1016/j.bmcl.2019.05.020 Amyloid-beta precursor protein 1
26774922 10.1016/j.ejmech.2015.12.046 Unchecked 1
11514148 10.1016/s0960-894x(01)00382-1 Mycobacterium tuberculosis 1
20598535 10.1016/j.bmcl.2010.06.021 Beta-secretase 1 1
9322359 10.1021/np9700275 Unchecked 1
9322359 10.1021/np9700275 PBMC 1
9322359 10.1021/np9700275 Human immunodeficiency virus 1 1
17027271 10.1016/j.bmcl.2006.09.042 Cathepsin K 1

Data from ChEMBL 36 via Core Engine