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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75124
CHEMBL75124
Compound Name NONIVAMIDE
ChEMBL Synonyms Nonivamide
Max Phase 3
Trade Names
Molecular Formula C17H27NO3

Additional synonyms for CHEMBL75124 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
Standard InChI InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15( ...
Download InChI
Standard InChI Key RGOVYLWUIBMPGK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL75124

Molecule Features

CHEMBL75124 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 NONIVAMIDE
The Cochrane Collaboration NONIVAMIDE

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 CHEMBL75124. 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
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.999
CHEMBL220 Acetylcholinesterase Homo sapiens 0.998
CHEMBL5763 Cholinesterase Equus caballus 0.998
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.995
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.992
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.991
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.990
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.971
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.956
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.906
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.849
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.813
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.774
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.769
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.633
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.516
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.235
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.226
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.213
CHEMBL3318 Tyrosinase Agaricus bisporus 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.999
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.998
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.995
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.989
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.988
CHEMBL220 Acetylcholinesterase Homo sapiens 0.981
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.978
CHEMBL5763 Cholinesterase Equus caballus 0.973
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.896
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.762
CHEMBL1860 Thyroid hormone receptor alpha Homo sapiens 0.755
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.694
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.670
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.623
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.439
CHEMBL3318 Tyrosinase Agaricus bisporus 0.342
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.311
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.247
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.247
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.233

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
293.4 293.1991 3.77 10 58.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.77 - 3.2 3.2 1 21 0.65

Structural Alerts

There are 6 structural alerts for CHEMBL75124. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RGOVYLWUIBMPGK-UHFFFAOYSA-N
PubChem SID: 11111961 SID: 144203853 SID: 144211535 SID: 170466476 SID: 26747691 SID: 26753670 SID: 50107151 SID: 56463512 SID: 85231285

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75124



ACToR 2444-46-4
BindingDB 50044767
Brenda 18213
ChEBI 46936
ChemicalBook CB8103743
DrugBank DB11324
eMolecules 530400
EPA CompTox Dashboard DTXSID1034769
FDA SRS S846B891OR
Human Metabolome Database HMDB0029846
IBM Patent System 429C6450DF9364161616F0750D97BC37
Mcule MCULE-2962663844
Metabolights MTBLC46936
MolPort MolPort-003-665-584
Nikkaji J7.575B
PubChem 2998
PubChem: Thomson Pharma 14751421
SureChEMBL SCHEMBL81939
ZINC ZINC000001697652

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