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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1909070
CHEMBL1909070
Compound Name NAFENOPIN
ChEMBL Synonyms NAFENOPIN | SU-13437
Max Phase 0
Trade Names
Molecular Formula C20H22O3

Additional synonyms for CHEMBL1909070 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(Oc1ccc(cc1)C2CCCc3ccccc23)C(=O)O
Standard InChI InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)1 ...
Download InChI
Standard InChI Key XJGBDJOMWKAZJS-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1909070

Molecule Features

CHEMBL1909070 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 NAFENOPIN
The Cochrane Collaboration NAFENOPIN

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 CHEMBL1909070. 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
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.968
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.959
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.956
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.699
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.684
CHEMBL228 Serotonin transporter Homo sapiens 0.535
CHEMBL287 Sigma opioid receptor Homo sapiens 0.363



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.999
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.989
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.972
CHEMBL238 Dopamine transporter Homo sapiens 0.920
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.904
CHEMBL228 Serotonin transporter Homo sapiens 0.894
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.868
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.824
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.781
CHEMBL222 Norepinephrine transporter Homo sapiens 0.671
CHEMBL287 Sigma opioid receptor Homo sapiens 0.484
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.294
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.258
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.234

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
310.4 310.1569 4.89 4 46.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.28 - 4.63 1.03 2 23 0.87

Structural Alerts

There are no structural alerts for CHEMBL1909070

Compound Cross References

ChemSpider ChemSpider:XJGBDJOMWKAZJS-UHFFFAOYSA-N
PubChem SID: 144205311 SID: 29216034
Wikipedia Nafenopin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1909070



ACToR 3771-19-5
Brenda 43158
ChEBI 77649
EPA CompTox Dashboard DTXSID8020911
IBM Patent System 9A20F4DA0D3E94976340B1194A151CCF
KEGG Ligand C11371
MolPort MolPort-044-831-679
Nikkaji J8.248A
PubChem 19592
PubChem: Drugs of the Future 22395434
PubChem: Thomson Pharma 14776561
SureChEMBL SCHEMBL184232

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