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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL295416
CHEMBL295416
Compound Name PIRINIXIC ACID
ChEMBL Synonyms PIRINIXIC ACID
Max Phase 0
Trade Names
Molecular Formula C14H14ClN3O2S

Additional synonyms for CHEMBL295416 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
Standard InChI InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17- ...
Download InChI
Standard InChI Key SZRPDCCEHVWOJX-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL295416

Molecule Features

CHEMBL295416 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

ClinicalTrials.gov PIRINIXIC ACID
The Cochrane Collaboration PIRINIXIC ACID

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 CHEMBL295416. 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
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.972
CHEMBL5658 Prostaglandin E synthase Homo sapiens 0.967
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.799
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.640
CHEMBL2392 DNA polymerase beta Homo sapiens 0.487
CHEMBL2434 Interleukin-8 receptor B Homo sapiens 0.419
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.231
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.202
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.200



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5658 Prostaglandin E synthase Homo sapiens 1.000
CHEMBL1293313 M17 leucyl aminopeptidase Plasmodium falciparum 3D7 0.997
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.843
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.490
CHEMBL2392 DNA polymerase beta Homo sapiens 0.467
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.408
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.337

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.8 323.0495 4.53 5 100.41 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.99 .53 3.96 .26 2 21 0.48

Structural Alerts

There are 3 structural alerts for CHEMBL295416. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SZRPDCCEHVWOJX-UHFFFAOYSA-N
PubChem SID: 104171094 SID: 11114026 SID: 124878696 SID: 144203609 SID: 144208807 SID: 144210951 SID: 170466397 SID: 26747165 SID: 26752164 SID: 26752165 SID: 26752166 SID: 454960
Wikipedia Pirinixic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL295416



ACToR 50892-23-4
Atlas prinixic acid pirinixic acid WY-14643 WY14643
BindingDB 24566
Brenda 16888 30508 155085 139230 118882
ChEBI 32509
eMolecules 536394
EPA CompTox Dashboard DTXSID4020290
FDA SRS 86C4MRT55A
Guide to Pharmacology 2666
IBM Patent System 52877732AFA399B071BA5D1A9229AE06
KEGG Ligand C15617
LINCS LSM-2015
MolPort MolPort-003-666-579
Nikkaji J10.256C
PDBe WY1
PubChem 5694
PubChem: Drugs of the Future 12015627
PubChem: Thomson Pharma 14874874
Selleck wy-14643-pirinixic-acid
SureChEMBL SCHEMBL293161
ZINC ZINC000000001963

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