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Compound Detail

CHEMBL1550

PHYTONADIONE
💊 Approved Drug
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💊 Approved Drug
CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1550
Name PHYTONADIONE
Phase Approved
Structure Type MOL
InChI Key MBWXNTAXLNYFJB-NKFFZRIASA-N

Known Names

Aquamephyton Fitomenadiona Kanavit Konakion Konakion mm Konakion mm paed Mephyton Neokay NSC-270681 Orakay Phylloquinone e-form Phytomenadione +4 more
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
16
Known Names
15
Indications

Molecular Properties

450.7
MW (Da)
9.16
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1982
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral Parenteral

Flags

Black Box Warning Natural Product

Extended Properties

Molecular Formula C31H46O2
MW 450.71
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.27

Indications

Celiac Disease Colitis, Ulcerative Cystic Fibrosis Fibrosis Hemorrhage Vitamin K Deficiency Cardiovascular Diseases Osteoporosis Glioblastoma Osteoporosis, Postmenopausal Renal Insufficiency, Chronic Arthritis, Rheumatoid Hepatitis B, Chronic Prostatic Neoplasms, Castration-Resistant Cerebral Hemorrhage

ATC Classification

B02BA01
phytomenadione
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTIHEMORRHAGICS

Drug Warnings

Black Box Warning
immune system toxicity
Country: United States
Black Box Warning
vascular toxicity
Country: United States
Black Box Warning
respiratory toxicity
Country: United States
Black Box Warning
nephrotoxicity
Country: United States

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-synuclein
CHEMBL6152
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-synuclein IC50 = 15000.0 nM 4.82 Inhibition of wild type human alpha-synuclein fibrillization expressed in Escher... 30743095

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
2558164 10.1021/np50065a012 Raji 4
2558164 10.1021/np50065a012 Unchecked 4
34547896 10.1021/acs.jmedchem.1c00823 Transthyretin 4
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30743095 10.1016/j.ejmech.2019.01.045 Alpha-synuclein 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
37468498 10.1038/s41467-023-40064-9 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 1
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1
17629592 10.1016/j.ejmech.2007.05.007 No relevant target 1

Data from ChEMBL 36 via Core Engine