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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL1909070

Alternate Forms of Compound in ChEMBL


CHEMBL1909070

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
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.941
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.915
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.914
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.742
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.735
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.509
CHEMBL228 Serotonin transporter Homo sapiens 0.391
CHEMBL287 Sigma opioid receptor Homo sapiens 0.389
CHEMBL1075319 Transient receptor potential cation channel subfamily M member 8 Homo sapiens 0.327



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 0.997
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.987
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.957
CHEMBL228 Serotonin transporter Homo sapiens 0.858
CHEMBL238 Dopamine transporter Homo sapiens 0.842
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.809
CHEMBL222 Norepinephrine transporter Homo sapiens 0.782
CHEMBL1075319 Transient receptor potential cation channel subfamily M member 8 Homo sapiens 0.687
CHEMBL287 Sigma opioid receptor Homo sapiens 0.596
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.581
CHEMBL2128 Peroxisome proliferator-activated receptor alpha Mus musculus 0.548
CHEMBL249 Neurokinin 1 receptor Homo sapiens 0.327
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.213
CHEMBL2459 Peroxisome proliferator-activated receptor gamma Mus musculus 0.210
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.208

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 NEUTRAL


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
13.24 3.16 -.52 -.52 2 23 0.87

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
ChEBI 77649
IBM Patent System 9A20F4DA0D3E94976340B1194A151CCF
KEGG Ligand C11371
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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