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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL190
CHEMBL190
Compound Name THEOPHYLLINE
ChEMBL Synonyms SUSTAIRE | Respbid | QUIBRON-T | AMINOPHYLLINE | THEOPHYLLAMINE | UNI-DUR | Quibron | LANOPHYLLIN | AEROLATE III | ACCURBRON | SOMOPHYLLIN-DF | Ammophyllin | AMINOPHYLLINE DYE FREE | AMINOPHYLLINE IN SODIUM CHLORIDE | AMINOPHYLLIN | BUTAPHYLLAMINE | BUFYLLINE | OXTRIPHYLLINE PEDIATRIC | OXTRIPHYLLINE | CHOLINE THEOPHYLLINE | THEOPHYLLINE | THEOPHYL | THEOLAIR-SR | THEO-DUR | SLO-BID | AQUAPHYLLIN | SABIDAL | CHOLINE THEOPHYLLINATE | CHOLEDYL | UNIPHYLLIN CONTINUS | THEOPHYL-SR | SOMOPHYLLIN-CRT | QUIBRON-T/SR | DIMETHYLXANTHINE | BRONKODYL | PHYLLOCONTIN | AMNIVENT-225 SR | TRUPHYLLINE | Peterphyllin | THEOLIXIR | THEOCLEAR L.A.-260 | THEOCLEAR L.A.-130 | T-PHYL | SLO-PHYLLIN | PRO-VENT | ELIXOMIN | ELIXICON | AMBUPHYLLINE | THEOVENT | THEOPHYLLINE-SR | THEOLAIR | THEOCLEAR-200 | SOMOPHYLLIN-T | ELIXOPHYLLIN | THEOPHYLLINE ETHYLENEDIAMINE | Theocin | THEOGRAD | THEOCLEAR-80 | THEOCHRON | NUELIN SA | LASMA | ELIXOPHYLLIN SR | SOMOPHYLLIN | AEROLATE SR | AEROLATE JR | AMNIVENT-350 SR | THEOPHYLLINE OLAMINE | CHOLEDYL SA | AEROLATE | UNIPHYL | THEOCLEAR-100 | THEOBID | THEO-24 | NUELIN SA-250 | NUELIN | LABID | DURAPHYL | THEOPHYL-225 | THEOBID JR.
Max Phase 4 (Approved)
Trade Names ELIXICON | ELIXOMIN | PRO-VENT | SLO-PHYLLIN | T-PHYL | THEOCLEAR L.A.-130 | THEOCLEAR L.A.-260 | THEOLIXIR | Peterphyllin | TRUPHYLLINE | ELIXOPHYLLIN | SOMOPHYLLIN-T | THEOCLEAR-200 | THEOLAIR | THEOPHYLLINE-SR | THEOVENT | CHOLEDYL SA | ELIXOPHYLLIN SR | LASMA | NUELIN SA | THEOCHRON | THEOCLEAR-80 | THEOGRAD | Theocin | SOMOPHYLLIN | AEROLATE | AEROLATE JR | AEROLATE SR | DURAPHYL | LABID | NUELIN | NUELIN SA-250 | THEO-24 | THEOBID | THEOCLEAR-100 | UNIPHYL | AMNIVENT-350 SR | QUIBRON-T | Respbid | SUSTAIRE | THEOBID JR. | THEOPHYL-225 | AMINOPHYLLINE | BUTAPHYLLAMINE | OXTRIPHYLLINE | OXTRIPHYLLINE PEDIATRIC | ACCURBRON | AEROLATE III | LANOPHYLLIN | Quibron | UNI-DUR | AMINOPHYLLINE DYE FREE | Ammophyllin | SOMOPHYLLIN-DF | AQUAPHYLLIN | SLO-BID | THEO-DUR | THEOLAIR-SR | THEOPHYL | THEOPHYLLINE | AMINOPHYLLIN | AMINOPHYLLINE IN SODIUM CHLORIDE | CHOLEDYL | SABIDAL | BRONKODYL | QUIBRON-T/SR | SOMOPHYLLIN-CRT | THEOPHYL-SR | UNIPHYLLIN CONTINUS | AMNIVENT-225 SR | PHYLLOCONTIN
Molecular Formula C7H8N4O2

Additional synonyms for CHEMBL190 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2nc[nH]c2C1=O
Standard InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1- ...
Download InChI
Standard InChI Key ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • K4DD Project
  • Open TG-GATEs
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL190

Molecule Features

CHEMBL190 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adenosine receptor antagonist Adenosine receptor PubMed PubMed PubMed PubMed
Phosphodiesterase 3 inhibitor Phosphodiesterase 3 DailyMed
Phosphodiesterase 4 inhibitor Phosphodiesterase 4 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension1ClinicalTrials
ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia1ClinicalTrials
Premature BirthD047928EFO:0003917premature birth2ClinicalTrials
ClinicalTrials
Death, Sudden, CardiacD016757EFO:0004278sudden cardiac arrest2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma1ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression1ClinicalTrials
Acute Kidney InjuryD058186HP:0001919Acute kidney injury0ClinicalTrials
Altitude SicknessD000532EFO:1000782altitude sickness2ClinicalTrials
ClinicalTrials
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease3ClinicalTrials
Urinary Bladder NeoplasmsD001749EFO:0000292bladder carcinoma0ClinicalTrials
Kidney DiseasesD007674EFO:0003086kidney disease2ClinicalTrials
LeukemiaD007938EFO:0000565leukemia2ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma1ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease2ClinicalTrials
AsthmaD001249EFO:0000270asthma4ClinicalTrials
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ClinicalTrials
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Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC
ATC
ATC
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HeadacheD006261HP:0002315Headache3ClinicalTrials

Clinical Data

ClinicalTrials.gov THEOPHYLLINE
The Cochrane Collaboration THEOPHYLLINE

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 CHEMBL190. 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
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.999
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.993
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.960
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.925
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.904
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.851
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.834
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.723
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.559
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.541
CHEMBL4600 Serine/threonine-protein kinase PAK 1 Homo sapiens 0.380
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.307
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.276
CHEMBL5251 Tyrosine-protein kinase BTK Homo sapiens 0.228
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.219



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2605 Adenosine A2a receptor Cavia porcellus 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL255 Adenosine A2b receptor Homo sapiens 1.000
CHEMBL2592 Adenosine A2b receptor Rattus norvegicus 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.993
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.986
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.968
CHEMBL2360 Hypoxanthine-guanine phosphoribosyltransferase Homo sapiens 0.895
CHEMBL6007 Transient receptor potential cation channel subfamily A member 1 Homo sapiens 0.851
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.819
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.722
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.522
CHEMBL5896 Lysine-specific demethylase 4A Homo sapiens 0.279
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.238
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
180.2 180.0647 -1.04 0 72.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.6 1.84 -.02 -.05 2 13 0.56

Structural Alerts

There are no structural alerts for CHEMBL190

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA04 - theophylline

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA05 - aminophylline

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA74 - theophylline, combinations with psycholeptics

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA55 - aminophylline, combinations

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA54 - theophylline, combinations excl. psycholeptics

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA10 - bufylline

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DA - Xanthines
R03DA02 - choline theophyllinate

ChemSpider ChemSpider:ZFXYFBGIUFBOJW-UHFFFAOYSA-N
DailyMed aminophylline theophylline
PubChem SID: 104171361 SID: 144204378 SID: 144209573 SID: 144210348 SID: 170466874 SID: 17389715 SID: 174007168 SID: 50103998 SID: 56463437 SID: 68760 SID: 855679 SID: 90341676
Wikipedia Theophylline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL190



ACToR 111079-49-3
Atlas theophylline
BindingDB 10847 82053
Brenda 23386 1221
ChEBI 28177
ChemicalBook CB4285388
DrugBank DB00277
DrugCentral 2620
eMolecules 594900 532235
EPA CompTox Dashboard DTXSID5021336
FDA SRS 0I55128JYK
Guide to Pharmacology 413
Human Metabolome Database HMDB0001889
IBM Patent System 564490F3D46F0C0FFEEADB6187A91D2C DB73BD5D1188EF55053B776FF85612A0 3CAA5DC687A8D798CCEAFBEE1D1C9869 864456EEE8C03322D1C1C65F70F805AA
KEGG Ligand C07130
LINCS LSM-6010
Mcule MCULE-8236489917
Metabolights MTBLC28177
MolPort MolPort-001-737-342 MolPort-001-002-058
NIH Clinical Collection SAM002554935
Nikkaji J2.333G
NMRShiftDB 30095493
PDBe TEP
PharmGKB PA451647
PubChem 2153
PubChem: Thomson Pharma 14772732
Rhea 28177
SureChEMBL SCHEMBL4915
ZINC ZINC000018043251

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