Detailed information for compound 258615

Basic information

Technical information
  • TDR Targets ID: 258615
  • Name: (3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)pi peridine-3-carbonyl]amino]-3-quinolin-3-ylpro panoic acid
  • MW: 466.573 | Formula: C26H34N4O4
  • H donors: 3 H acceptors: 5 LogP: -0.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@H](c1cnc2c(c1)cccc2)NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1
  • InChi: 1S/C26H34N4O4/c31-24(8-7-18-9-11-27-12-10-18)30-13-3-5-20(17-30)26(34)29-23(15-25(32)33)21-14-19-4-1-2-6-22(19)28-16-21/h1-2,4,6,14,16,18,20,23,27H,3,5,7-13,15,17H2,(H,29,34)(H,32,33)/t20-,23-/m1/s1
  • InChiKey: FGJKSKYLEOZELA-NFBKMPQASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3R)-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]piperidine-3-carbonyl]amino]-3-(3-quinolyl)propanoic acid
  • (3R)-3-[[oxo-[(3R)-1-[1-oxo-3-(4-piperidinyl)propyl]-3-piperidinyl]methyl]amino]-3-(3-quinolyl)propanoic acid
  • (3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]carbonylamino]-3-quinolin-3-yl-propanoic acid
  • (3R)-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]nipecotoyl]amino]-3-(3-quinolyl)propionic acid
  • (3R)-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]piperidine-3-carbonyl]amino]-3-(3-quinolyl)propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
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
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.7407 0.7407
Brugia malayi Pre-SET motif family protein 0.0228 0.585 0.585
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0427 0.0751
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.339 0.339
Brugia malayi MH2 domain containing protein 0.0131 0.3151 0.3151
Onchocerca volvulus 0.026 0.6725 1
Echinococcus multilocularis integrin alpha ps 0.004 0.0619 0.085
Loa Loa (eye worm) hypothetical protein 0.0057 0.1112 0.1112
Onchocerca volvulus 0.0051 0.0944 0.1404
Echinococcus multilocularis integrin alpha ps 0.0083 0.1813 0.249
Schistosoma mansoni hypothetical protein 0.0181 0.4525 0.7952
Loa Loa (eye worm) hypothetical protein 0.0053 0.0992 0.0992
Schistosoma mansoni survival motor neuron protein 0.0051 0.0944 0.1659
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0816 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0427 0.0427
Echinococcus granulosus integrin alpha 3 0.0142 0.3442 0.4726
Echinococcus multilocularis integrin beta 2 0.028 0.7283 1
Echinococcus multilocularis integrin alpha ps 0.0083 0.1813 0.249
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0286 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.3151 0.3151
Echinococcus granulosus geminin 0.0181 0.4525 0.6213
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0286 0.5
Loa Loa (eye worm) hypothetical protein 0.0252 0.6505 0.6505
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0708 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.3151 0.3151
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0992 0.0992
Echinococcus granulosus integrin alpha ps 0.004 0.0619 0.085
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0427 0.0751
Brugia malayi hypothetical protein 0.0252 0.6505 0.6505
Echinococcus multilocularis integrin alpha 3 0.0142 0.3442 0.4726
Schistosoma mansoni hypothetical protein 0.0036 0.0526 0.0925
Onchocerca volvulus 0.0033 0.0427 0.0636
Echinococcus multilocularis geminin 0.0181 0.4525 0.6213
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0228 0.585 0.585
Echinococcus granulosus integrin beta 2 0.028 0.7283 1
Brugia malayi acetyltransferase, GNAT family protein 0.0159 0.3928 0.3928
Loa Loa (eye worm) hypothetical protein 0.0145 0.3537 0.3537
Schistosoma mansoni hypothetical protein 0.0051 0.0944 0.1659
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0526 0.0526
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0816 0.112
Brugia malayi hypothetical protein 0.0057 0.1112 0.1112
Echinococcus granulosus survival motor neuron protein 1 0.0252 0.6505 0.8932
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0944 0.0944
Schistosoma mansoni hypothetical protein 0.0181 0.4525 0.7952
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0427 0.0587
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0992 0.0992
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0159 0.3928 0.6903
Brugia malayi hypothetical protein 0.0018 0.0014 0.0014
Echinococcus granulosus histone acetyltransferase KAT2B 0.0155 0.3805 0.5224
Loa Loa (eye worm) hypothetical protein 0.004 0.0619 0.0619
Loa Loa (eye worm) hypothetical protein 0.0102 0.2342 0.2342
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0286 0.5
Plasmodium vivax SET domain protein, putative 0.0033 0.0427 0.2667
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0159 0.3928 0.5394
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0427 0.0587
Echinococcus multilocularis survival motor neuron protein 1 0.0252 0.6505 0.8932
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0427 0.2667
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.1112 0.1112
Schistosoma mansoni integrin alpha 0.0185 0.4636 0.8147
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0.0708 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0619 0.1088
Schistosoma mansoni integrin alpha-ps 0.0043 0.0714 0.1254
Trichomonas vaginalis set domain proteins, putative 0.026 0.6725 1
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Loa Loa (eye worm) acetyltransferase 0.0159 0.3928 0.3928
Loa Loa (eye worm) hypothetical protein 0.0043 0.0714 0.0714
Brugia malayi Pre-SET motif family protein 0.0033 0.0427 0.0427
Brugia malayi Kelch motif family protein 0.0057 0.1112 0.1112
Brugia malayi hypothetical protein 0.0028 0.0286 0.0286
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0427 0.0751
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.4636 0.4636
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0816 1
Leishmania major hypothetical protein, conserved 0.0028 0.0286 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0.0708 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0427 0.0587
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0394 0.0541
Loa Loa (eye worm) hypothetical protein 0.0028 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.014 0.339 0.339
Schistosoma mansoni integrin beta subunit 0.0223 0.5691 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0992 0.0992
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0427 0.0751
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0816 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0526 0.0526
Schistosoma mansoni integrin alpha-ps 0.0083 0.1813 0.3186
Echinococcus granulosus integrin alpha ps 0.0083 0.1813 0.249

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) 0 min Inhibitory activity of the compound tested in ex vivo (canine) against ADP-induced platelet aggregation at the dose of 3 mg/kg; ND = Not determined ChEMBL. 10602710
Duration (functional) = 150 min Inhibitory activity of the compound tested in ex vivo (canine) against ADP-induced platelet aggregation at the dose of 1 mg/kg ChEMBL. 10602710
IC50 (binding) = 0.18 nM In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor. ChEMBL. 10602710
IC50 (binding) = 0.18 nM In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor. ChEMBL. 10602710
IC50 (binding) = 0.37 nM In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor. ChEMBL. 10602710
IC50 (binding) = 0.37 nM In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor. ChEMBL. 10602710
IC50 (functional) = 0.02 uM In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation ChEMBL. 10602710
IC50 (functional) = 0.02 uM In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation ChEMBL. 10602710
IC50 (functional) = 1.2 uM In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation ChEMBL. 10602710
IC50 (functional) = 1.2 uM In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation ChEMBL. 10602710

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10602710

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.