ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1204644
CHEMBL1204644
Compound Name FOSFOCREATINE
ChEMBL Synonyms FOSFOCREATINE
Max Phase 0
Trade Names
Molecular Formula C4H10N3O5P

Additional synonyms for CHEMBL1204644 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CC(=O)O)C(=N)NP(=O)(O)O
Standard InChI InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3, ...
Download InChI
Standard InChI Key DRBBFCLWYRJSJZ-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1204644

Molecule Features

CHEMBL1204644 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov FOSFOCREATINE
The Cochrane Collaboration FOSFOCREATINE

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 CHEMBL1204644. 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
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.999
CHEMBL1741195 Enteropeptidase Homo sapiens 0.996
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.986
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.915
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.905
CHEMBL4592 Amine oxidase, copper containing Rattus norvegicus 0.873
CHEMBL1907 Aminopeptidase N Homo sapiens 0.800
CHEMBL5545 Sn1-specific diacylglycerol lipase alpha Homo sapiens 0.773
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.670
CHEMBL209 Trypsin I Homo sapiens 0.528
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.518
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.505
CHEMBL2319 Kallikrein 1 Homo sapiens 0.338
CHEMBL2288 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens 0.274
CHEMBL4769 Geranylgeranyl pyrophosphate synthetase Homo sapiens 0.254
CHEMBL3991 Coagulation factor VII Homo sapiens 0.250
CHEMBL3414 Human herpesvirus 5 DNA polymerase Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.998
CHEMBL1741195 Enteropeptidase Homo sapiens 0.995
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.988
CHEMBL5630 1-deoxy-D-xylulose 5-phosphate reductoisomerase Mycobacterium tuberculosis 0.975
CHEMBL5545 Sn1-specific diacylglycerol lipase alpha Homo sapiens 0.938
CHEMBL4592 Amine oxidase, copper containing Rattus norvegicus 0.933
CHEMBL2288 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens 0.913
CHEMBL4091 1-deoxyxylulose-5-phosphate reductoisomerase Escherichia coli K-12 0.908
CHEMBL3437 Amine oxidase, copper containing Homo sapiens 0.905
CHEMBL6135 Neuraminidase Influenza A virus 0.816
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.786
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.771
CHEMBL1907 Aminopeptidase N Homo sapiens 0.690
CHEMBL2319 Kallikrein 1 Homo sapiens 0.618
CHEMBL3693 Farnesyl pyrophosphate synthase Leishmania donovani 0.580
CHEMBL204 Thrombin Homo sapiens 0.496
CHEMBL209 Trypsin I Homo sapiens 0.457
CHEMBL5043 Endoplasmic reticulum aminopeptidase 2 Homo sapiens 0.412
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.401
CHEMBL2622 Aldose reductase Rattus norvegicus 0.397

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
211.1 211.0358 -1.38 3 133.95 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 5 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.53 12.56 -2.17 -6.66 0 13 0.22

Structural Alerts

There are 8 structural alerts for CHEMBL1204644. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01E - OTHER CARDIAC PREPARATIONS
C01EB - Other cardiac preparations
C01EB06 - fosfocreatine

ChemSpider ChemSpider:DRBBFCLWYRJSJZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1204644



ACToR 67-07-2
Brenda 1984 98119 3258
ChEBI 17287
ChemicalBook CB3266807
DrugBank DB13191
DrugCentral 3464
EPA CompTox Dashboard DTXSID0058776
FDA SRS 020IUV4N33
Human Metabolome Database HMDB0001511
IBM Patent System E38819E4CCD74DE3E7FC9E0099E0F8E1
KEGG Ligand C02305
Metabolights MTBLC17287
MolPort MolPort-006-110-092
Nikkaji J4.848H
PubChem 5359254 9548602 587
PubChem: Thomson Pharma 14797705
SureChEMBL SCHEMBL65424
ZINC ZINC000003869774

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