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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL30044
CHEMBL30044
Compound Name DIBROMPROPAMIDINE
ChEMBL Synonyms DIBROMPROPAMIDINE
Max Phase 0
Trade Names
Molecular Formula C17H18Br2N4O2

Additional synonyms for CHEMBL30044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(OCCCOc2ccc(cc2Br)C(=N)N)c(Br)c1
Standard InChI InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1 ...
Download InChI
Standard InChI Key GMJFVGRUYJHMCO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL30044

Molecule Features

CHEMBL30044 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

Clinical Data

ClinicalTrials.gov DIBROMPROPAMIDINE
The Cochrane Collaboration DIBROMPROPAMIDINE

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 CHEMBL30044. 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
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL286 Renin Homo sapiens 1.000
CHEMBL1741195 Enteropeptidase Homo sapiens 0.999
CHEMBL3991 Coagulation factor VII Homo sapiens 0.999
CHEMBL3018 Matriptase Homo sapiens 0.999
CHEMBL204 Thrombin Homo sapiens 0.999
CHEMBL244 Coagulation factor X Homo sapiens 0.998
CHEMBL1801 Plasminogen Homo sapiens 0.983
CHEMBL2319 Kallikrein 1 Homo sapiens 0.942
CHEMBL4471 Thrombin Bos taurus 0.443
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.252
CHEMBL3769 Trypsin I Bos taurus 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3243909 Glandular kallikrein Sus scrofa 1.000
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 1.000
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL244 Coagulation factor X Homo sapiens 1.000
CHEMBL286 Renin Homo sapiens 1.000
CHEMBL1741195 Enteropeptidase Homo sapiens 0.999
CHEMBL3991 Coagulation factor VII Homo sapiens 0.999
CHEMBL3018 Matriptase Homo sapiens 0.999
CHEMBL2319 Kallikrein 1 Homo sapiens 0.996
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.982
CHEMBL2366 Trypsin Sus scrofa 0.966
CHEMBL4471 Thrombin Bos taurus 0.933
CHEMBL3769 Trypsin I Bos taurus 0.775
CHEMBL3656 Coagulation factor X Bos taurus 0.277

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
470.2 467.9797 3.12 8 118.2 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.59 3.14 .14 2 25 0.27

Structural Alerts

There are 8 structural alerts for CHEMBL30044. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01A - ANTIINFECTIVES
S01AX - Other antiinfectives
S01AX14 - dibrompropamidine

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AC - Biguanides and amidines
D08AC01 - dibrompropamidine

ChemSpider ChemSpider:GMJFVGRUYJHMCO-UHFFFAOYSA-N
PubChem SID: 124899409
Wikipedia Dibrompropamidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL30044



ACToR 496-00-4
BindingDB 50098554
ChEBI 135760
DrugCentral 3137
eMolecules 31225590
EPA CompTox Dashboard DTXSID90197918
FDA SRS 269M3QL74S
IBM Patent System 814E9DBA0EF9B45E3A3BEEE5973A3053
Nikkaji J238.537F
PubChem 11974
PubChem: Thomson Pharma 14960165
SureChEMBL SCHEMBL292947
ZINC ZINC000001665651

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