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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103775
CHEMBL2103775
Compound Name ALACEPRIL
ChEMBL Synonyms ALACEPRIL
Max Phase 0
Trade Names
Molecular Formula C20H26N2O5S

Additional synonyms for CHEMBL2103775 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O) ...
Download SMILES
Standard InChI InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17( ...
Download InChI
Standard InChI Key FHHHOYXPRDYHEZ-COXVUDFISA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2103775

Molecule Features

CHEMBL2103775 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

Clinical Data

ClinicalTrials.gov ALACEPRIL
The Cochrane Collaboration ALACEPRIL

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 CHEMBL2103775. 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
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL3769 Trypsin I Bos taurus 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL3942 Neurokinin 1 receptor Cavia porcellus 1.000
CHEMBL278 Integrin alpha-4 Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL209 Trypsin I Homo sapiens 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3600274 Thyrotropin-releasing hormone receptor 2 Mus musculus 1.000
CHEMBL4644 Melanocortin receptor 3 Homo sapiens 1.000
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL3769 Trypsin I Bos taurus 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 1.000
CHEMBL204 Thrombin Homo sapiens 1.000
CHEMBL3942 Neurokinin 1 receptor Cavia porcellus 1.000
CHEMBL1801 Plasminogen Homo sapiens 1.000
CHEMBL278 Integrin alpha-4 Homo sapiens 1.000
CHEMBL269 Delta opioid receptor Rattus norvegicus 1.000
CHEMBL2467 Thyrotropin-releasing hormone receptor Mus musculus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3600274 Thyrotropin-releasing hormone receptor 2 Mus musculus 1.000
CHEMBL3795 Melanocortin receptor 1 Homo sapiens 1.000
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 1.000
CHEMBL209 Trypsin I Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
406.5 406.1562 1.71 8 103.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.56 - .19 -3.42 1 28 0.68

Structural Alerts

There are 6 structural alerts for CHEMBL2103775. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FHHHOYXPRDYHEZ-COXVUDFISA-N
PubChem SID: 124893756 SID: 144206457

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103775



ACToR 74258-86-9
Brenda 159768 54736
ChEBI 31182
ChemicalBook CB9198959
DrugCentral 101
EPA CompTox Dashboard DTXSID3048576
FDA SRS X39TL7JDPF
IBM Patent System 156E728310A650FAC77FF6528B891B40
MolPort MolPort-006-823-912
Nikkaji J22.086H
PubChem 71992
PubChem: Drugs of the Future 12012862
PubChem: Thomson Pharma 15451107
SureChEMBL SCHEMBL34559
ZINC ZINC000003775143

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