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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

Molecule Features

CHEMBL321993 compound icon
Drug Type:Natural Product 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 1 structural alerts for CHEMBL321993. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL321993

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
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 0.996
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.996
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.995
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.992
CHEMBL3012 Phosphodiesterase 7A Homo sapiens 0.992
CHEMBL2966 Adenosine deaminase Bos taurus 0.981
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.948
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 0.924
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.845
CHEMBL1980 Sodium channel protein type V alpha subunit Homo sapiens 0.801
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.690
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.545
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.538
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 0.476
CHEMBL254 Phosphodiesterase 4A Homo sapiens 0.330
CHEMBL4975 Adenosine A1 receptor Bos taurus 0.245
CHEMBL3234 Tyrosine-protein kinase HCK Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 0.999
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 0.999
CHEMBL226 Adenosine A1 receptor Homo sapiens 0.999
CHEMBL251 Adenosine A2a receptor Homo sapiens 0.998
CHEMBL2966 Adenosine deaminase Bos taurus 0.997
CHEMBL3012 Phosphodiesterase 7A Homo sapiens 0.988
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.984
CHEMBL3130 PI3-kinase p110-delta subunit Homo sapiens 0.973
CHEMBL256 Adenosine A3 receptor Homo sapiens 0.909
CHEMBL267 Tyrosine-protein kinase SRC Homo sapiens 0.861
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.860
CHEMBL2982 Adenosine kinase Toxoplasma gondii 0.858
CHEMBL4223 Tyrosine-protein kinase FRK Homo sapiens 0.761
CHEMBL254 Phosphodiesterase 4A Homo sapiens 0.697
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 0.645
CHEMBL3836 LIM domain kinase 1 Homo sapiens 0.644
CHEMBL1980 Sodium channel protein type V alpha subunit Homo sapiens 0.641

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

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
FDA SRS 6A0XTA8ZUH
IBM Patent System BE3DED976CF57CA2013B8B4316888693
IBM Patents EP0208617A1 US20080031896 US7381424 US4423219 EP0190969A2 US20100076006 EP1954244A1 US4361699 WO1997044063A2 US20090269772 WO2010126603A1 US20080131463 US20050210535 US5776982 US20100226943 US5795909 US5141925 US20100041689 EP0211004A1 WO2000021525A2 US6902926 US4665100 WO2009108837A2 US4286093 US7247309 EP2124909A2 US3953597 US20020169145 EP0076128A2 WO2007016766A1 US5175319 US20090318520 WO1993020044A1 US20070116729 WO2002095361A2 US20020155067 WO2005009510A2 US20040058896 US20070269379 US4073791 EP1909772A1 EP0314206A1 US20010002404 WO2000050020A2 US4795644 US4100159 US20090005722 US20070093462 US20010005910 US5135953 US4968507 WO2007044693A2 EP1158973A2 EP0052959A1 US4287201 EP0828487B1 US20010023254 US7175854 US7067315 US5403934 EP0302693A2 US4098787 US6034116 EP2255184A2 WO2010141470A2 EP0447164A1 US20040180949 EP1341527A1 US20020010208 WO2010078300A1 EP0035393A1 US4171440 US4780319 US5776981 WO2008077092A2 US4685918 EP0314206B1 EP1158973B1 US5284662 US20080317847 US4814183 EP0077551A2 EP1347748A2 US4127721 WO2008095086A2 USRE31429 EP0537947A1 WO2009029308A1 EP0190969B1 US4053602 EP1466628A1 WO2002045695A2 US5314700 US4173631 US4189485 US7199151 EP0302693B1 US4851228 US6323236 EP1112746A2
MolPort MolPort-003-666-716
Nikkaji J11.852D
PubChem 41574
PubChem: Drugs of the Future 22395280
PubChem: Thomson Pharma 15393533
SureChEMBL SCHEMBL126655
ZINC ZINC00000969

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