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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697762
CHEMBL1697762
Compound Name NICERITROL
ChEMBL Synonyms NICERITROL
Max Phase 0
Trade Names
Molecular Formula C29H24N4O8

Additional synonyms for CHEMBL1697762 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c2cccnc2)COC(=O)c3cccnc3)c4c ...
Download SMILES
Standard InChI InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39- ...
Download InChI
Standard InChI Key KUEUWHJGRZKESU-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


CHEMBL1697762

Molecule Features

CHEMBL1697762 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov NICERITROL
The Cochrane Collaboration NICERITROL

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 CHEMBL1697762. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.664

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.504
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.271

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
556.5 556.1594 2.98 12 156.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 0 2 12 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.61 2.8 2.8 4 41 0.19

Structural Alerts

There are 3 structural alerts for CHEMBL1697762. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AD - Nicotinic acid and derivatives
C10AD01 - niceritrol

ChemSpider ChemSpider:KUEUWHJGRZKESU-UHFFFAOYSA-N
PubChem SID: 170465789

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697762



ACToR 5868-05-3
ChEBI 31903
DrugCentral 1911
EPA CompTox Dashboard DTXSID1023364
FDA SRS F54EHJ34MV
IBM Patent System 067527C15BD5667B21E5B30F9A4B9F91
Nikkaji J3.417G
PubChem 4476
PubChem: Thomson Pharma 14837418
SureChEMBL SCHEMBL28053
ZINC ZINC000003831199

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