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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL752
CHEMBL752
Compound Name ADENOSINE PHOSPHATE
ChEMBL Synonyms Adenosine-5'-Monophosphate Disodium Salt | Adenosine Monophosphate (Amp) | MY-B-DEN | ADENOSINE PHOSPHATE | ADENYL | VITAMIN B8 | A 5MP
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names ADENYL | MY-B-DEN
Molecular Formula C10H14N5O7P

Additional synonyms for CHEMBL752 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O
Standard InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6 ...
Download InChI
Standard InChI Key UDMBCSSLTHHNCD-KQYNXXCUSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL752

Molecule Features

CHEMBL752 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year
Country United States
Reason

Clinical Data

ClinicalTrials.gov ADENOSINE PHOSPHATE
The Cochrane Collaboration ADENOSINE PHOSPHATE

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 CHEMBL752. 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
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 1.000
CHEMBL3589 Adenosine kinase Homo sapiens 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL1910 Adenosine deaminase Homo sapiens 1.000
CHEMBL3740 Poly [ADP-ribose] polymerase-1 Mus musculus 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 1.000
CHEMBL2982 Adenosine kinase Toxoplasma gondii 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL6069 Pantothenate synthetase Mycobacterium tuberculosis 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 1.000
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 1.000
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 1.000
CHEMBL3740 Poly [ADP-ribose] polymerase-1 Mus musculus 1.000
CHEMBL3589 Adenosine kinase Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
347.2 347.0631 -1.95 4 195.88 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 5 1 12 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.86 3.82 -3.19 -7.44 2 23 0.39

Structural Alerts

There are 6 structural alerts for CHEMBL752. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UDMBCSSLTHHNCD-KQYNXXCUSA-N
PubChem SID: 144205599 SID: 170466132 SID: 26756674
Wikipedia Adenosine_monophosphate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL752



ACToR 55036-25-4 162756-82-3 34051-12-2 13270-66-1 24937-83-5
Atlas adenosine monophosphate
BindingDB 18137
ChEBI 16027
DrugBank DB00131
DrugCentral 92
eMolecules 711281
EPA CompTox Dashboard DTXSID5022560
FDA SRS 415SHH325A
Guide to Pharmacology 2455
Human Metabolome Database HMDB00045
IBM Patent System D7E1D79206C1483B85FF1BEB5168FD3A
KEGG Ligand C00020
LINCS LSM-5914
Mcule MCULE-3551661109
Metabolights MTBLC16027
Nikkaji J4.814C
PDBe A AMP
PharmGKB PA164744376
PubChem 6083
PubChem: Thomson Pharma 14778327 15447137
SureChEMBL SCHEMBL18287224 SCHEMBL5588
ZINC ZINC000003860156

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