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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL29292
CHEMBL29292
Compound Name UBENIMEX
ChEMBL Synonyms UBENIMEX
Max Phase 2
Trade Names
Molecular Formula C16H24N2O4

Additional synonyms for CHEMBL29292 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
Standard InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12( ...
Download InChI
Standard InChI Key VGGGPCQERPFHOB-RDBSUJKOSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL29292

Molecule Features

CHEMBL29292 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension2ClinicalTrials
LymphedemaD008209Orphanet:79383Lymphedema2ClinicalTrials

Clinical Data

ClinicalTrials.gov UBENIMEX
The Cochrane Collaboration UBENIMEX

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 CHEMBL29292. 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
CHEMBL1907 Aminopeptidase N Homo sapiens 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL4117 Zinc aminopeptidase Plasmodium falciparum FcB1/Columbia 1.000
CHEMBL2382 Calpain 2 Homo sapiens 1.000
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3891 Calpain 1 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL2323 Cathepsin B Bos taurus 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 1.000
CHEMBL4072 Cathepsin B Homo sapiens 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL4062 Calpain 1 Sus scrofa 1.000
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1907 Aminopeptidase N Homo sapiens 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL3965 Leucine aminopeptidase Homo sapiens 1.000
CHEMBL4117 Zinc aminopeptidase Plasmodium falciparum FcB1/Columbia 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL2323 Cathepsin B Bos taurus 1.000
CHEMBL2382 Calpain 2 Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3891 Calpain 1 Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL2940 Immunoglobulin epsilon Fc receptor Homo sapiens 1.000
CHEMBL5043 Endoplasmic reticulum aminopeptidase 2 Homo sapiens 1.000
CHEMBL2676 Endothelin-converting enzyme 1 Rattus norvegicus 1.000
CHEMBL2857 Human rhinovirus A protease Human rhinovirus sp. 1.000
CHEMBL4062 Calpain 1 Sus scrofa 1.000
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 1.000
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
308.4 308.1736 0.53 8 112.65 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.28 6.87 .99 -1.71 1 22 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL29292. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VGGGPCQERPFHOB-RDBSUJKOSA-N
PubChem SID: 11114244 SID: 26752255 SID: 90341182
Wikipedia Ubenimex

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL29292



BindingDB 50367209 23971
Brenda 25211 69209
ChemicalBook CB9324019
DrugBank DB03424
DrugCentral 2787
eMolecules 513944
FDA SRS I0J33N5627
IBM Patent System 1BC267E3E3BB32EEBB1C362567891E4C
LINCS LSM-3323
MolPort MolPort-003-934-465
NIH Clinical Collection SAM001246806
Nikkaji J12.831G
PDBe BES
PubChem 72172 6992132
PubChem: Drugs of the Future 12013068
PubChem: Thomson Pharma 14752064 14776460
Selleck Ubenimex(Bestatin)
SureChEMBL SCHEMBL7944
ZINC ZINC000001542895

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