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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL35337
CHEMBL35337
Compound Name AMFONELIC ACID
ChEMBL Synonyms WIN-25978 | Amfonelic Acid
Max Phase 0
Trade Names
Molecular Formula C18H16N2O3

Additional synonyms for CHEMBL35337 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C=C(C(=O)O)C(=O)c2ccc(Cc3ccccc3)nc12
Standard InChI InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(1 ...
Download InChI
Standard InChI Key WHHHJDGNBVQNAU-UHFFFAOYSA-N

Molecule Features

CHEMBL35337 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

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 2 structural alerts for CHEMBL35337. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL35337

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 CHEMBL35337. 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
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.724
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.696
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.428
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.276
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.216

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3691 Autotaxin Homo sapiens 0.895
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.773
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.731
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.545
CHEMBL2392 DNA polymerase beta Homo sapiens 0.413
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.333
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.322

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
308.3 308.1161 2.88 4 70.5 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.5 - 1.38 -.17 2 23 0.88

Compound Cross References

ChemSpider ChemSpider:WHHHJDGNBVQNAU-UHFFFAOYSA-N
PubChem SID: 11111019
Wikipedia Amfonelic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL35337



ACToR 15180-02-6
BindinDB 50021952
FDA SRS RR302AR19Y
IBM Patent System B9045251F5E18322E677678541E4067B
IBM Patents US6331289 US6602902 US20030059471 US20030050226 US20100076006 US20010056116 WO1997044063A2 US20080319092 EP0463810B1 WO2010126603A1 WO2006014484A2 EP1379269B1 US6261537 US5795909 US6258836 US20100041689 US6232326 WO2009108837A2 EP2124909A2 US20040063742 WO2007016766A1 US20090318520 WO2009155139A1 US20070122474 WO2005009510A2 US20040058896 US20070269379 US7160899 US5994392 US20040097540 WO1997017067A1 EP1909772A1 US20010002404 WO2000050020A2 US20070093462 EP1931760A2 EP0542903A1 US20020102217 WO2007044693A2 EP1158973A2 EP0573565A1 EP0542903B1 WO1992014364A1 US6117912 US20060110428 US20010023254 EP0463810A1 EP0866691B1 US7175854 US6107499 WO2002080957A1 EP0866691A1 US20040141922 EP2255184A2 WO2010141470A2 US20040180949 US20090076019 EP1341527A1 US20020010208 WO2010078300A1 WO2002064139A1 US3963736 EP0866691B2 WO2008077092A2 WO2005107467A2 EP1158973B1 US20060241082 US20040106589 WO2002045693A1 US6680047 US6576636 WO2008095086A2 WO2009029308A1 US20050002865 WO2004026258A2 US20020102215 EP0573565B1 EP1466628A1 WO1999030690A1 US6264917 US7199151 EP1379269A1 US6153620 US6323236 US6407137
Nikkaji J8.533B
PubChem 2137
PubChem: Thomson Pharma 15469136
SureChEMBL SCHEMBL122096

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