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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL348000
CHEMBL348000
Compound Name CINCHOPHEN
ChEMBL Synonyms PHENYLCINCHONINIC ACID | CINCHOPHEN
Max Phase 0
Trade Names
Molecular Formula C16H11NO2

Additional synonyms for CHEMBL348000 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cc(nc2ccccc12)c3ccccc3
Standard InChI InChI=1S/C16H11NO2/c18-16(19)13-10-15(11-6-2-1-3-7-11)17-14- ...
Download InChI
Standard InChI Key YTRMTPPVNRALON-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL348000

Molecule Features

CHEMBL348000 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GoutD006073EFO:0004274gout0ATC

Clinical Data

ClinicalTrials.gov CINCHOPHEN
The Cochrane Collaboration CINCHOPHEN

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 CHEMBL348000. 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
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 1.000
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 1.000
CHEMBL4429 Neurokinin 3 receptor Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.876
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.829
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.815
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.755
CHEMBL3911 Leukotriene B4 receptor 1 Homo sapiens 0.655
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.525
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.332
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.242
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.234



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1966 Dihydroorotate dehydrogenase Homo sapiens 1.000
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 1.000
CHEMBL4429 Neurokinin 3 receptor Homo sapiens 1.000
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 1.000
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.984
CHEMBL4903 Low molecular weight phosphotyrosine protein phosphatase Homo sapiens 0.968
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.955
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.929
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.895
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.865
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.814
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.746
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.699
CHEMBL4374 Photoreceptor-specific nuclear receptor Homo sapiens 0.692
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.620
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.604
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.550
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.497
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.493
CHEMBL2392 DNA polymerase beta Homo sapiens 0.486

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
249.3 249.079 3.6 2 50.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.96 5.01 4.17 1.04 3 19 0.75

Structural Alerts

There are no structural alerts for CHEMBL348000

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M04 - ANTIGOUT PREPARATIONS
M04A - ANTIGOUT PREPARATIONS
M04AC - Preparations with no effect on uric acid metabolism
M04AC02 - cinchophen

ChemSpider ChemSpider:YTRMTPPVNRALON-UHFFFAOYSA-N
PubChem SID: 104171373 SID: 124883499 SID: 124883501 SID: 144204392 SID: 144213983 SID: 170466318 SID: 26751442 SID: 4262559 SID: 50085459 SID: 855522
Wikipedia Cinchophen

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL348000



ACToR 132-60-5
BindingDB 50097100
Brenda 54624
ChEBI 114195
DrugCentral 3101
eMolecules 487485
EPA CompTox Dashboard DTXSID0040705
FDA SRS 39Y533Z02M
IBM Patent System F099F9B37651F57CFDF2F8D56D0CCEBF
LINCS LSM-25646
Mcule MCULE-5908309566
MolPort MolPort-000-886-087
Nikkaji J5.573E
PubChem 8593
PubChem: Thomson Pharma 15094354
Selleck cinchophen
SureChEMBL SCHEMBL25519
ZINC ZINC000000125047

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