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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL321993
CHEMBL321993
Compound Name ARPRINOCID
ChEMBL Synonyms ARPOCOX | Arprinocid
Max Phase 0
Trade Names
Molecular Formula C12H9ClFN5

Additional synonyms for CHEMBL321993 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2c1ncn2Cc3c(F)cccc3Cl
Standard InChI InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15) ...
Download InChI
Standard InChI Key NAPNOSFRRMHNBJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL321993

Molecule Features

CHEMBL321993 compound icon
Drug Type:Natural Product-derived 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 ARPRINOCID
The Cochrane Collaboration ARPRINOCID

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 CHEMBL321993. 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
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.999
CHEMBL1075323 Endoplasmin Homo sapiens 0.997
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.994
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.971
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.970
CHEMBL2966 Adenosine deaminase Bos taurus 0.951
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.930
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.687
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.582
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 0.540
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.400
CHEMBL254 Phosphodiesterase 4A Homo sapiens 0.383
CHEMBL1980 Sodium channel protein type V alpha subunit Homo sapiens 0.319
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.243
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.214



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL1075323 Endoplasmin Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.996
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.993
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.993
CHEMBL2966 Adenosine deaminase Bos taurus 0.990
CHEMBL3740 Poly [ADP-ribose] polymerase-1 Mus musculus 0.859
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 0.832
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.743
CHEMBL2982 Adenosine kinase Toxoplasma gondii 0.701
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.686
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.631
CHEMBL4223 Tyrosine-protein kinase FRK Homo sapiens 0.548
CHEMBL254 Phosphodiesterase 4A Homo sapiens 0.529
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.478
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 0.382
CHEMBL4898 Neurotrophic tyrosine kinase receptor type 2 Homo sapiens 0.378

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.7 277.0531 2.22 2 69.62 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.91 2.55 2.55 3 19 0.78

Structural Alerts

There are 1 structural alerts for CHEMBL321993. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NAPNOSFRRMHNBJ-UHFFFAOYSA-N
PubChem SID: 170466341
Wikipedia Arprinocid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL321993



ACToR 55779-18-5
eMolecules 2723465
EPA CompTox Dashboard DTXSID3057773
FDA SRS 6A0XTA8ZUH
IBM Patent System BE3DED976CF57CA2013B8B4316888693
MolPort MolPort-003-666-716
Nikkaji J11.852D
PubChem 41574
PubChem: Drugs of the Future 22395280
PubChem: Thomson Pharma 15393533
SureChEMBL SCHEMBL126655
ZINC ZINC000000000969

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