ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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 0.685
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.656
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.381
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.277

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3691 Autotaxin Homo sapiens 0.887
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.759
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.717
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.516
CHEMBL2392 DNA polymerase beta Homo sapiens 0.393
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.313
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.303

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
BindingDB 50021952
FDA SRS RR302AR19Y
IBM Patent System B9045251F5E18322E677678541E4067B
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
spacer