ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL818
CHEMBL818
Compound Name IOBENGUANE
ChEMBL Synonyms IOBENGUANE SULFATE I 123 | IOBENGUANE (131I) | M131IBG | IODOBENZYLGUANIDINE SULFATE I 123 | IOBENGUANE (123I) | IOBENGUANE SULFATE I-123 | MIBG-I-123 | IOBENGUANE SULFATE I 131 | IOBENGUANE SULFATE I-131 | M-Iodobenzylguanidine Hemisulfate | ADREVIEW | Iobenguane | IOBENGUANE I 123 | IOBENGUANE I 131
Max Phase 4 (Approved)
Trade Names IOBENGUANE SULFATE I 131 | ADREVIEW
Molecular Formula C8H10IN3

Additional synonyms for CHEMBL818 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCc1cccc(I)c1
Standard InChI InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H ...
Download InChI
Standard InChI Key PDWUPXJEEYOOTR-UHFFFAOYSA-N

Sources

  • 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


CHEMBL818

Molecule Features

CHEMBL818 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov IOBENGUANE
The Cochrane Collaboration IOBENGUANE

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 CHEMBL818. 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
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.998
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 0.997
CHEMBL209 Trypsin I Homo sapiens 0.997
CHEMBL1801 Plasminogen Homo sapiens 0.899
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.894
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 0.839
CHEMBL3018 Matriptase Homo sapiens 0.805
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.788
CHEMBL244 Coagulation factor X Homo sapiens 0.783
CHEMBL3769 Trypsin I Bos taurus 0.588
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.586
CHEMBL287 Sigma opioid receptor Homo sapiens 0.251
CHEMBL3991 Coagulation factor VII Homo sapiens 0.209
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.204



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 0.998
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 0.998
CHEMBL209 Trypsin I Homo sapiens 0.997
CHEMBL1801 Plasminogen Homo sapiens 0.936
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.926
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 0.856
CHEMBL4444 Vitamin K-dependent protein C Homo sapiens 0.809
CHEMBL244 Coagulation factor X Homo sapiens 0.808
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 0.754
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.566
CHEMBL3018 Matriptase Homo sapiens 0.491
CHEMBL3769 Trypsin I Bos taurus 0.359
CHEMBL3991 Coagulation factor VII Homo sapiens 0.351
CHEMBL287 Sigma opioid receptor Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
275.1 274.9919 1.38 3 61.9 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 3 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.13 2.27 .27 1 12 0.44

Structural Alerts

There are 8 structural alerts for CHEMBL818. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V09 - DIAGNOSTIC RADIOPHARMACEUTICALS
V09I - TUMOUR DETECTION
V09IX - Other diagnostic radiopharmaceuticals for tumour detection
V09IX01 - iobenguane (123I)

V - VARIOUS
V09 - DIAGNOSTIC RADIOPHARMACEUTICALS
V09I - TUMOUR DETECTION
V09IX - Other diagnostic radiopharmaceuticals for tumour detection
V09IX02 - iobenguane (131I)

V - VARIOUS
V10 - THERAPEUTIC RADIOPHARMACEUTICALS
V10X - OTHER THERAPEUTIC RADIOPHARMACEUTICALS
V10XA - Iodine (131I) compounds
V10XA02 - iobenguane (131I)

ChemSpider ChemSpider:PDWUPXJEEYOOTR-UHFFFAOYSA-N
DailyMed iobenguane sulfate i-123
PubChem SID: 11111341 SID: 90341658
Wikipedia Iobenguane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL818



ACToR 139755-80-9 81241-79-4 80663-95-2
ChEBI 92769
DrugBank DB06704
eMolecules 539777
EPA CompTox Dashboard DTXSID4048438
FDA SRS 35MRW7B4AD
IBM Patent System CE1295E66EFDC18A72596018C134BE81
LINCS LSM-2969
Nikkaji J360.168D
PubChem 60860
PubChem: Thomson Pharma 14750688
SureChEMBL SCHEMBL140591
ZINC ZINC000001538318

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