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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL406117
CHEMBL406117
Compound Name GUSPERIMUS
ChEMBL Synonyms 15-DEOXYSPERGUALIN TRIHYDROCHLORIDE | GUSPERIMUS | BMY-42215-1 | NKT-01 | GUSPERIMUS TRIHYDROCHLORIDE | GUSPERIMUS HYDROCHLORIDE | BMS-181173
Max Phase 3
Trade Names
Molecular Formula C17H37N7O3

Additional synonyms for CHEMBL406117 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCNCCCCNC(=O)C(O)NC(=O)CCCCCCNC(=N)N
Standard InChI InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)2 ...
Download InChI
Standard InChI Key IDINUJSAMVOPCM-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


CHEMBL406117

Molecule Features

CHEMBL406117 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov GUSPERIMUS
The Cochrane Collaboration GUSPERIMUS

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 CHEMBL406117. 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
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 1.000
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 1.000
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 1.000
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 1.000
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL4919 Histone deacetylase HD2 Zea mays 1.000
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.999
CHEMBL2882 Histamine H2 receptor Cavia porcellus 0.999
CHEMBL2617 Tryptase beta-1 Homo sapiens 0.999
CHEMBL6056 Renin Callithrix jacchus 0.998
CHEMBL2714 Pepsin A Sus scrofa 0.997
CHEMBL204 Thrombin Homo sapiens 0.996
CHEMBL4106 Cathepsin D Bos taurus 0.994
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.991
CHEMBL2323 Cathepsin B Bos taurus 0.981
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.959



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 1.000
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 1.000
CHEMBL4761 C3a anaphylatoxin chemotactic receptor Homo sapiens 1.000
CHEMBL5951 Neuropeptide FF receptor 1 Homo sapiens 1.000
CHEMBL5952 Neuropeptide FF receptor 2 Homo sapiens 1.000
CHEMBL3204 Plasminogen Rattus norvegicus 1.000
CHEMBL3419 Carboxypeptidase B2 isoform A Homo sapiens 1.000
CHEMBL2617 Tryptase beta-1 Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL3018 Matriptase Homo sapiens 1.000
CHEMBL4919 Histone deacetylase HD2 Zea mays 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL2714 Pepsin A Sus scrofa 1.000
CHEMBL2323 Cathepsin B Bos taurus 1.000
CHEMBL5419 Genome polyprotein West Nile virus 0.999
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.999
CHEMBL6056 Renin Callithrix jacchus 0.998
CHEMBL204 Thrombin Homo sapiens 0.998
CHEMBL5649 Prokineticin receptor 1 Homo sapiens 0.997
CHEMBL3795 Melanocortin receptor 1 Homo sapiens 0.997

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
387.5 387.2958 -1.37 18 178.38 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 8 1 10 10 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.59 13.59 -.93 -5.84 0 27 0.06

Structural Alerts

There are 12 structural alerts for CHEMBL406117. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L04 - IMMUNOSUPPRESSANTS
L04A - IMMUNOSUPPRESSANTS
L04AA - Selective immunosuppressants
L04AA19 - gusperimus

ChemSpider ChemSpider:IDINUJSAMVOPCM-UHFFFAOYSA-N
Wikipedia Gusperimus

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL406117



ACToR 98629-43-7 104317-84-2
ChEBI 135609
DrugCentral 1347
IBM Patent System 09040153A0BBB9F3578B74450BC19E8F
Nikkaji J441.913H
PubChem 55362
PubChem: Thomson Pharma 14902866
SureChEMBL SCHEMBL28026

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