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Compound Detail

CHEMBL17423

VESNARINONE
🧪 Phase II
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🧪 Phase II
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17423
Name VESNARINONE
Phase Phase II
Structure Type MOL
InChI Key ZVNYJIZDIRKMBF-UHFFFAOYSA-N

Known Names

Arkin z OPC-8212 Vesnarinona Vesnarinone
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
4
Known Names
1
Indications

Molecular Properties

395.5
MW (Da)
2.55
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -rinone
USAN Year 1988

Extended Properties

Molecular Formula C22H25N3O4
MW 395.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.16

Indications

HIV Infections

Activity Summary

IC50 11 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.96 5.6575 1096.5 4
Phosphodiesterase 3
CHEMBL2094125
 IC50 5.21 5.21 6200.0 2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 4.97 4.96 10700.0 2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
CHEMBL290
 IC50 4.88 4.86 13200.0 2
Unchecked
CHEMBL612545
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1096.48 nM 5.96 Inhibition of human Potassium channel HERG expressed in mammalian cells 12873512
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1096.48 nM 5.96 Inhibition of human ERG expressed in CHO cells by whole cell patch clamp techniq... 18448342
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1096.48 nM 5.96 Inhibition of human ERG 21185626
Phosphodiesterase 3 IC50 = 6200.0 nM 5.21 In vivo inhibition of cyclic AMP phosphodiesterase from human platelets 3027339
Phosphodiesterase 3 IC50 = 6200.0 nM 5.21 Inhibition of human recombinant PDE3 expressed in Escherichia coli 37077378
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 10700.0 nM 4.97 Inhibition of human PDE3A by fluorescence microplate reader 20005117
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 11210.0 nM 4.95 Inhibition of human PDE3A using FAM-cAMP by fluorescence polarization assay 26319621
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B IC50 = 13200.0 nM 4.88 Inhibition of human PDE3B by fluorescence microplate reader 20005117
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B IC50 = 14540.0 nM 4.84 Inhibition of human PDE3B using FAM-cAMP by fluorescence polarization assay 26319621
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 18000.0 nM 4.75 Inhibitory concentration against IKr potassium channel 15324906
Unchecked IC50 = 32000.0 nM 4.5 Inhibition of crude canine cardiac c-AMP phosphodiesterase 2542552

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
26319621 10.1016/j.bmc.2015.08.002 Atria 6
20005117 10.1016/j.bmc.2009.11.044 NON-PROTEIN TARGET 6
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
20014752 10.1021/tx900326k Hepatotoxicity 3
37468498 10.1038/s41467-023-40064-9 Histamine H1 receptor 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
3027335 10.1021/jm00385a001 Phosphodiesterase; PDE3 & PDE4 1
12873512 10.1016/s0960-894x(03)00492-x Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine