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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1550
CHEMBL1550
Compound Name PHYTONADIONE
ChEMBL Synonyms NEOKAY | MEPHYTON | ORAKAY | PHYTONADIONE | KONAKION | KONAKION MM PAED | AQUAMEPHYTON | KANAVIT | KONAKION MM | PHYTOMENADIONE | Vitamin K 1 | VITAMIN K1 | Phylloquinone
Max Phase 4 (Approved)
Trade Names MEPHYTON | Phylloquinone | Phytomenadione | VITAMIN K1 | Vitamin K 1 | KANAVIT | KONAKION MM | AQUAMEPHYTON | KONAKION | KONAKION MM PAED | PHYTONADIONE | NEOKAY | ORAKAY
Molecular Formula C31H46O2

Additional synonyms for CHEMBL1550 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(=C\CC1=C(C)C(=O)c2ccccc2C ...
Download SMILES
Standard InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-1 ...
Download InChI
Standard InChI Key MBWXNTAXLNYFJB-NKFFZRIASA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1550

Molecule Features

CHEMBL1550 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov PHYTONADIONE
The Cochrane Collaboration PHYTONADIONE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1550. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.989
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.963
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.706

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 1.000
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.996
CHEMBL3815 Squalene synthetase Rattus norvegicus 0.994
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.950
CHEMBL1822 Inosine-5'-monophosphate dehydrogenase 1 Homo sapiens 0.909
CHEMBL5160 Transient receptor potential cation channel subfamily A member 1 Rattus norvegicus 0.592
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.564

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
450.7 450.3498 9.16 14 34.14 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 10.3 10.3 1 33 0.26

Structural Alerts

There are 9 structural alerts for CHEMBL1550. To view alerts please click here.

Compound Cross References

ATC B - BLOOD AND BLOOD FORMING ORGANS
B02 - ANTIHEMORRHAGICS
B02B - VITAMIN K AND OTHER HEMOSTATICS
B02BA - Vitamin K
B02BA01 - phytomenadione

ChemSpider ChemSpider:MBWXNTAXLNYFJB-NKFFZRIASA-N
DailyMed phytonadione
PubChem SID: 144205208 SID: 170464798 SID: 47193669
Wikipedia Phylloquinone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1550



Brenda 1422 6036 6015 3674
ChEBI 18067
DrugBank DB01022
DrugCentral 2843
EPA CompTox Dashboard DTXSID8023472
FDA SRS S5Z3U87QHF
Human Metabolome Database HMDB0015157 HMDB0004198
LipidMaps LMPR02030028
Metabolights MTBLC18067
MolPort MolPort-003-666-819
Nikkaji J3.883K
PDBe PQN
PubChem 5284607
PubChem: Thomson Pharma 14784161 16114315
Recon phyQ
Rhea 18067
SureChEMBL SCHEMBL3882
ZINC ZINC000003831332

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MBWXNTAXLNYFJB-NKFFZRIASA-N spacer
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