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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1752
CHEMBL1752
Compound Name DYPHYLLINE
ChEMBL Synonyms GLYPHYLLINE | DILOR | DILOR-400 | DIPROPHYLLINE | LUFYLLIN | NEOTHYLLINE | DYPHYLLINE
Max Phase 4 (Approved)
Trade Names LUFYLLIN | NEOTHYLLINE | DILOR-400 | DILOR
Molecular Formula C10H14N4O4

Additional synonyms for CHEMBL1752 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2ncn(CC(O)CO)c2C1=O
Standard InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3 ...
Download InChI
Standard InChI Key KSCFJBIXMNOVSH-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • 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


CHEMBL1752

Molecule Features

CHEMBL1752 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Phosphodiesterase 3A inhibitor Phosphodiesterase 3A DailyMed PubMed
Phosphodiesterase 4 inhibitor Phosphodiesterase 4 DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
ATC

Clinical Data

ClinicalTrials.gov DYPHYLLINE
The Cochrane Collaboration DYPHYLLINE

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 CHEMBL1752. 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
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.998
CHEMBL4360 Monocarboxylate transporter 1 Homo sapiens 0.993
CHEMBL2966 Adenosine deaminase Bos taurus 0.985
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.979
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.935
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.830
CHEMBL1910 Adenosine deaminase Homo sapiens 0.704
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.661
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.600
CHEMBL4051 Cystic fibrosis transmembrane conductance regulator Homo sapiens 0.488
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.357



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 1.000
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.992
CHEMBL4360 Monocarboxylate transporter 1 Homo sapiens 0.986
CHEMBL3587 Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens 0.972
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.945
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.818
CHEMBL2966 Adenosine deaminase Bos taurus 0.677
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.622
CHEMBL1910 Adenosine deaminase Homo sapiens 0.594
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.402
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.384
CHEMBL2592 Adenosine A2b receptor Rattus norvegicus 0.316
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.269
CHEMBL4051 Cystic fibrosis transmembrane conductance regulator Homo sapiens 0.262

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
254.3 254.1015 -2.21 3 102.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.74 .31 -1.25 -1.25 2 18 0.65

Structural Alerts

There are no structural alerts for CHEMBL1752

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA51 - diprophylline, combinations

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA01 - diprophylline

ChemSpider ChemSpider:KSCFJBIXMNOVSH-UHFFFAOYSA-N
DailyMed dyphylline
PubChem SID: 144203995 SID: 170465316 SID: 174006928 SID: 56422180 SID: 855557
Wikipedia Dyphylline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1752



ACToR 479-18-5
BindingDB 82016
Brenda 120935 71919
ChEBI 4728
ChemicalBook CB7177891
DrugBank DB00651
DrugCentral 976
eMolecules 502884
EPA CompTox Dashboard DTXSID6022975
Guide to Pharmacology 7070
Human Metabolome Database HMDB0014789
IBM Patent System 67660AF81FE595632B0B37A38D41CAB8
KEGG Ligand C07819
LINCS LSM-4299
Mcule MCULE-5509227834
MolPort MolPort-001-783-701
Nikkaji J2.054K
NMRShiftDB 20209339
PharmGKB PA164748027
PubChem 3182
PubChem: Thomson Pharma 15020457
Selleck Dyphylline(Dilor)
SureChEMBL SCHEMBL8192

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