Detailed information for compound 1722327

Basic information

Technical information
  • TDR Targets ID: 1722327
  • Name: 3-[[(4-chlorophenyl)methyl-(phenylmethyl)amin o]-(1-cyclopentyltetrazol-5-yl)methyl]-6-meth yl-1H-quinolin-2-one
  • MW: 539.07 | Formula: C31H31ClN6O
  • H donors: 1 H acceptors: 4 LogP: 5.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)CN(C(c1nnnn1C1CCCC1)c1cc2cc(C)ccc2[nH]c1=O)Cc1ccccc1
  • InChi: 1S/C31H31ClN6O/c1-21-11-16-28-24(17-21)18-27(31(39)33-28)29(30-34-35-36-38(30)26-9-5-6-10-26)37(19-22-7-3-2-4-8-22)20-23-12-14-25(32)15-13-23/h2-4,7-8,11-18,26,29H,5-6,9-10,19-20H2,1H3,(H,33,39)
  • InChiKey: LGJADEQXWGFEMC-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[[(4-chlorophenyl)methyl-(phenylmethyl)amino]-(1-cyclopentyl-5-tetrazolyl)methyl]-6-methyl-1H-quinolin-2-one
  • 3-[[benzyl-(4-chlorobenzyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-carbostyril
  • 3-[[(4-chlorophenyl)methyl-(phenylmethyl)amino]-(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
  • BAS 04417658

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 22 (lymphoid) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Receptor type tyrosine protein phosphatase O Get druggable targets OG5_141408 All targets in OG5_141408

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi cAMP response protein 1 0.0041 0.0137 0.1976
Leishmania major hypothetical protein, conserved 0.0041 0.0137 0.1976
Schistosoma mansoni cyclic nucleotide-gated ion channel 0.0041 0.0137 0.0299
Echinococcus granulosus potassium voltage gated channel subfamily H 0.009 0.0866 0.0866
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0.0137 0.4103
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.033 0.4413 0.965
Loa Loa (eye worm) hypothetical protein 0.0077 0.0665 0.1506
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.0007 0.0016
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0041 0.0137 0.031
Echinococcus multilocularis isocitrate dehydrogenase 0.0032 0.0007 0.0016
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0441 0.0964
Loa Loa (eye worm) hypothetical protein 0.0082 0.0743 0.1683
Trypanosoma brucei cAMP binding protein, putative 0.0041 0.0137 0.1976
Echinococcus granulosus hyperpolarization activated cyclic 0.0062 0.0441 0.0441
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0062 0.0441 0.0441
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0082 0.0743 0.0743
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0062 0.0441 0.0999
Echinococcus multilocularis cAMP dependent protein kinase type I beta 0.0041 0.0137 0.031
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0054 0.0324 1
Brugia malayi Pip kinase protein 2 0.033 0.4413 1
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.033 0.4413 0.4413
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0082 0.0743 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0062 0.0441 0.082
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0041 0.0137 0.031
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.0743 1
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0041 0.0137 0.1767
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0082 0.0743 1
Trypanosoma brucei Flagellar Member 6 0.0041 0.0137 0.1976
Echinococcus multilocularis peptidase Clp (S14 family) 0.0054 0.0324 0.0734
Leishmania major protein kinase, putative 0.0041 0.0137 0.1976
Trypanosoma cruzi cAMP response protein 1, putative 0.0041 0.0137 0.1976
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0665 0.894
Trypanosoma cruzi cAMP binding protein, putative 0.0041 0.0137 0.1976
Trypanosoma brucei PAB1-binding protein , putative 0.0077 0.0665 1
Plasmodium falciparum cGMP-dependent protein kinase 0.0041 0.0137 0.1767
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0041 0.0137 0.1976
Trypanosoma cruzi Flagellar Member 6 0.0041 0.0137 0.1976
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0062 0.0441 0.082
Leishmania major hypothetical protein, conserved 0.0041 0.0137 0.1976
Brugia malayi cAMP-dependent protein kinase regulatory chain, putative 0.0041 0.0137 0.031
Schistosoma mansoni hypothetical protein 0.0041 0.0137 0.0299
Echinococcus granulosus cAMP dependent protein kinase type II regulatory 0.0041 0.0137 0.0137
Mycobacterium tuberculosis Conserved protein 0.0041 0.0137 0.4103
Echinococcus granulosus peptidase Clp S14 family 0.0054 0.0324 0.0324
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0041 0.0137 0.0299
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0062 0.0441 0.0999
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0032 0.0007 0.0015
Brugia malayi Egg laying defective protein 4 0.0041 0.0137 0.031
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0082 0.0743 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0062 0.0441 0.0964
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0041 0.0137 0.1767
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0041 0.0137 0.0299
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0007 0.0016
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0292 0.3844 1
Echinococcus multilocularis cAMP dependent protein kinase regulatory 0.0041 0.0137 0.031
Loa Loa (eye worm) hypothetical protein 0.0271 0.3538 0.8017
Echinococcus granulosus cAMP dependent protein kinase regulatory 0.0041 0.0137 0.0137
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0062 0.0441 0.0441
Schistosoma mansoni 60S ribosomal protein L21 0.0049 0.0255 0.0558
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0665 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.1023 0.2318
Loa Loa (eye worm) hypothetical protein 0.033 0.4413 1
Toxoplasma gondii LsmAD domain-containing protein 0.0077 0.0665 0.894
Schistosoma mansoni voltage-gated potassium channel 0.0341 0.4573 1
Leishmania major hypothetical protein, unknown function 0.0041 0.0137 0.1976
Brugia malayi hypothetical protein 0.005 0.0261 0.0592
Leishmania major hypothetical protein, conserved 0.0077 0.0665 1
Toxoplasma gondii cAMP-dependent protein kinase regulatory subunit 0.0041 0.0137 0.1767
Leishmania major regulatory subunit of protein kinase a-like protein 0.0041 0.0137 0.1976
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.1023 0.2318
Trypanosoma brucei cAMP response protein 1, putative 0.0041 0.0137 0.1976
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0062 0.0441 0.0999
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0137 0.1976
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0312 0.4148 0.9401
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0041 0.0137 0.0299
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0441 0.0964
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0082 0.0743 1
Schistosoma mansoni hypothetical protein 0.0069 0.0549 0.1202
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0062 0.0441 0.0999
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.033 0.4413 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0032 0.0007 0.0007
Echinococcus granulosus cAMP dependent protein kinase type I beta 0.0041 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0101 0.1023 0.2318
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.009 0.0866 0.1961
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.0137 0.0299
Brugia malayi hypothetical protein 0.0077 0.0665 0.1506
Echinococcus multilocularis cAMP dependent protein kinase type II regulatory 0.0041 0.0137 0.031
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0082 0.0743 1
Loa Loa (eye worm) AGC/PKG protein kinase 0.0041 0.0137 0.031
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0041 0.0137 0.0299
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0041 0.0137 0.1976
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0041 0.0137 0.1767
Schistosoma mansoni similar to Protein C20orf152 homolog 0.0041 0.0137 0.0299
Brugia malayi Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog 0.0041 0.0137 0.031
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0041 0.0137 0.0299
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0549 0.1245
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0062 0.0441 0.0964
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0062 0.0441 0.0441
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0062 0.0441 0.0999
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0054 0.0324 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.009 0.0866 0.1961
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0007 0.0016
Leishmania major cyclic nucleotide-binding protein-like protein 0.0041 0.0137 0.1976
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.0037 0.0084
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0041 0.0137 0.4103
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0082 0.0743 0.1683
Schistosoma mansoni camp-dependent protein kinase regulatory chain 0.0041 0.0137 0.0299
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0041 0.0137 0.4103
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.0137 0.0299
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0041 0.0137 0.031
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0082 0.0743 1
Brugia malayi Isocitrate dehydrogenase 0.0032 0.0007 0.0016
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0041 0.0137 0.4103
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0041 0.0137 0.0299
Schistosoma mansoni voltage-gated potassium channel 0.0341 0.4573 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0041 0.0137 0.4103
Loa Loa (eye worm) hypothetical protein 0.0041 0.0137 0.031
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.0743 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0242 0.3115 0.706
Echinococcus granulosus voltage gated potassium channel 0.009 0.0866 0.0866
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0041 0.0137 0.0299
Echinococcus granulosus patatin phospholipase domain containing protein 0.0041 0.0137 0.0137
Brugia malayi isocitrate dehydrogenase 0.0032 0.0007 0.0016
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0743 1
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0041 0.0137 0.1767
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0.0137 0.4103
Loa Loa (eye worm) transcription factor SMAD2 0.0242 0.3115 0.706
Loa Loa (eye worm) cAMP-dependent protein kinase regulatory subunit 0.0041 0.0137 0.031
Loa Loa (eye worm) hypothetical protein 0.0041 0.0137 0.031
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0255 0.0558
Leishmania major protein kinase, putative 0.0041 0.0137 0.1976
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.0137 0.0299
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0041 0.0137 0.1767
Schistosoma mansoni voltage-gated potassium channel 0.009 0.0866 0.1893
Loa Loa (eye worm) hypothetical protein 0.009 0.0866 0.1961
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0041 0.0137 0.1976
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.1023 0.2318
Schistosoma mansoni voltage-gated potassium channel 0.009 0.0866 0.1893
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0312 0.4148 0.4148
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0041 0.0137 0.031
Echinococcus granulosus cGMP dependent protein kinase 0.0041 0.0137 0.0137
Brugia malayi Cyclic-nucleotide gated cation channel 0.0062 0.0441 0.0999
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0032 0.0007 0.0016
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0312 0.4148 0.9401
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0041 0.0137 0.1767
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0665 0.894
Plasmodium vivax ataxin-2 like protein, putative 0.0077 0.0665 0.894
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0054 0.0324 0.3084
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.033 0.4413 0.965
Schistosoma mansoni voltage-gated potassium channel 0.0062 0.0441 0.0964
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0041 0.0137 0.1767
Schistosoma mansoni peptidase Clp (S14 family) 0.0082 0.0743 0.1624
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0007 0.0016
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0292 0.3844 1
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0041 0.0137 0.0137
Schistosoma mansoni hypothetical protein 0.0034 0.0037 0.0081
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.0037 0.0037
Leishmania major protein kinase A regulatory subunit, putative 0.0041 0.0137 0.1976
Echinococcus multilocularis expressed conserved protein 0.0041 0.0137 0.031
Leishmania major hypothetical protein, conserved 0.0041 0.0137 0.1976
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0665 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0062 0.0441 0.0999
Loa Loa (eye worm) pip kinase 2 0.033 0.4413 1
Schistosoma mansoni camp-dependent protein kinase type II regulatory subunit 0.0041 0.0137 0.0299
Schistosoma mansoni camp-dependent protein kinase type II-alpha regulatory subunit 0.0041 0.0137 0.0299
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0062 0.0441 0.0964
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0041 0.0137 0.1976
Echinococcus granulosus cGMP dependent protein kinase 1 0.0041 0.0137 0.0137
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0041 0.0137 0.1767
Trypanosoma brucei protein kinase A regulatory subunit 0.0041 0.0137 0.1976
Brugia malayi MH2 domain containing protein 0.0242 0.3115 0.706
Onchocerca volvulus 0.033 0.4413 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0082 0.0743 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0312 0.4148 0.9401
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0041 0.0137 0.031
Brugia malayi Probable ClpP-like protease 0.0082 0.0743 0.1683
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0082 0.0743 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.0041 0.0137 0.0137
Echinococcus granulosus hyperpolarization activated cyclic 0.0062 0.0441 0.0441
Echinococcus multilocularis hyperpolarization activated cyclic 0.0062 0.0441 0.0999
Loa Loa (eye worm) hypothetical protein 0.0062 0.0441 0.0999
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0062 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.0069 0.0549 0.1245
Giardia lamblia CAMP-dependent protein kinase regulatory chain 0.0041 0.0137 0.5
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0041 0.0137 0.1976
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0041 0.0137 0.031
Trypanosoma cruzi protein kinase A regulatory subunit 0.0041 0.0137 0.1976
Brugia malayi N-terminal motif family protein 0.0041 0.0137 0.031
Echinococcus multilocularis voltage gated potassium channel 0.009 0.0866 0.1961

Activities

Activity type Activity value Assay description Source Reference
FC (binding) > 1 Inhibition of LYP-mediated TCR signaling in C305 antibody stimulated mouse Ptpn22+/+ T cells assessed as increase in Src Y416 phosphorylation at 50 uM by Western blotting relative to untreated control ChEMBL. 21341673
IC50 (binding) = 9.19 uM Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate ChEMBL. 21341673
Ki (binding) = 8.07 uM Inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate ChEMBL. 21341673
Ki (binding) = 23.89 uM Noncompetitive inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ARLIED-NEpYTAREG substrate ChEMBL. 21341673

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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