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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200368
CHEMBL1200368
Compound Name BENTIROMIDE
ChEMBL Synonyms BENTIROMIDE | CHYMEX | BTPABA, PFT | E-2663
Max Phase 4 (Approved)
Trade Names CHYMEX
Molecular Formula C23H20N2O5

Additional synonyms for CHEMBL1200368 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c3ccccc3)cc1
Standard InChI InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16 ...
Download InChI
Standard InChI Key SPPTWHFVYKCNNK-FQEVSTJZSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200368

Molecule Features

CHEMBL1200368 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Clinical Data

ClinicalTrials.gov BENTIROMIDE
The Cochrane Collaboration BENTIROMIDE

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 CHEMBL1200368. 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
CHEMBL4072 Cathepsin B Homo sapiens 1.000
CHEMBL3837 Cathepsin L Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.999
CHEMBL3891 Calpain 1 Homo sapiens 0.999
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.999
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.992
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.991
CHEMBL4779 Papain Carica papaya 0.987
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.977
CHEMBL1801 Plasminogen Homo sapiens 0.973
CHEMBL278 Integrin alpha-4 Homo sapiens 0.973
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.956
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.941
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.886
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.878
CHEMBL3870 Matrix metalloproteinase 9 Rattus norvegicus 0.872
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.854
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.782
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 0.624
CHEMBL3501 Cholecystokinin A receptor Cavia porcellus 0.491



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL3837 Cathepsin L Homo sapiens 1.000
CHEMBL3891 Calpain 1 Homo sapiens 1.000
CHEMBL2288 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens 1.000
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.999
CHEMBL4072 Cathepsin B Homo sapiens 0.999
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.999
CHEMBL1801 Plasminogen Homo sapiens 0.993
CHEMBL3369 Neprilysin Rattus norvegicus 0.990
CHEMBL278 Integrin alpha-4 Homo sapiens 0.989
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.989
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 0.988
CHEMBL3501 Cholecystokinin A receptor Cavia porcellus 0.973
CHEMBL6136 Lysine-specific histone demethylase 1 Homo sapiens 0.973
CHEMBL3807 T-cell protein-tyrosine phosphatase Homo sapiens 0.943
CHEMBL4779 Papain Carica papaya 0.928
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.887
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.838
CHEMBL3314 Alpha-chymotrypsin Bos taurus 0.832
CHEMBL321 Matrix metalloproteinase 9 Homo sapiens 0.808

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.4 404.1372 3.1 7 115.73 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.27 - 2.94 .08 3 30 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL1200368. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V04 - DIAGNOSTIC AGENTS
V04C - OTHER DIAGNOSTIC AGENTS
V04CK - Tests for pancreatic function
V04CK03 - bentiromide

ChemSpider ChemSpider:SPPTWHFVYKCNNK-FQEVSTJZSA-N
Wikipedia Bentiromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200368



ACToR 37106-97-1
ChEBI 31263
DrugBank DB00522
DrugCentral 316
EPA CompTox Dashboard DTXSID2048377
FDA SRS 239IF5W61J
Human Metabolome Database HMDB0014663
IBM Patent System CC882DFB931E34416FD947821773120D
Nikkaji J3.184D
PubChem 6957673
PubChem: Thomson Pharma 15500072
SureChEMBL SCHEMBL151634
ZINC ZINC000000608204

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