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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104652
CHEMBL2104652
Compound Name PROCYMATE
ChEMBL Synonyms PROCYMATE
Max Phase 0
Trade Names
Molecular Formula C10H19NO2

Additional synonyms for CHEMBL2104652 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(OC(=O)N)C1CCCCC1
Standard InChI InChI=1S/C10H19NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h8-9H,2- ...
Download InChI
Standard InChI Key IGISNRIWPJVXDB-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104652

Molecule Features

CHEMBL2104652 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 PROCYMATE
The Cochrane Collaboration PROCYMATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104652. 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
CHEMBL204 Thrombin Homo sapiens 0.583
CHEMBL4893 Hepatitis C virus NS3 protease/helicase Hepatitis C virus 0.247

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4893 Hepatitis C virus NS3 protease/helicase Hepatitis C virus 0.477
CHEMBL204 Thrombin Homo sapiens 0.435

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
185.3 185.1416 2.9 4 52.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.38 - 2.64 2.64 0 13 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL2104652. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IGISNRIWPJVXDB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104652



ACToR 13931-64-1
ChEBI 134829
DrugCentral 3490
IBM Patent System 820EB2C3CD27B116991D641E6333C9EC
MolPort MolPort-042-692-914
Nikkaji J8.462J
PubChem 3050432
PubChem: Thomson Pharma 15091759
SureChEMBL SCHEMBL1651001

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