Detailed information for compound 1684138

Basic information

Technical information
  • TDR Targets ID: 1684138
  • Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4 -(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-7-me thylquinoline-2-carbonyl]amino]-5-oxopentanoi c acid
  • MW: 586.633 | Formula: C29H38N4O9
  • H donors: 2 H acceptors: 7 LogP: 2.47 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nc2cc(C)ccc2c(c1)OC(C(=O)OCC)(C)C)CCC(=O)O
  • InChi: 1S/C29H38N4O9/c1-6-40-27(38)29(4,5)42-23-17-22(30-21-16-18(3)8-9-19(21)23)25(36)31-20(10-11-24(34)35)26(37)32-12-14-33(15-13-32)28(39)41-7-2/h8-9,16-17,20H,6-7,10-15H2,1-5H3,(H,31,36)(H,34,35)/t20-/m0/s1
  • InChiKey: PHDMSNZRDFPYNQ-FQEVSTJZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(2-ethoxy-1,1-dimethyl-2-oxo-ethoxy)-7-methyl-quinoline-2-carbonyl]amino]-5-oxo-pentanoic acid
  • (4S)-5-(4-ethoxycarbonyl-1-piperazinyl)-4-[[[4-(2-ethoxy-1,1-dimethyl-2-oxoethoxy)-7-methyl-2-quinolyl]-oxomethyl]amino]-5-oxopentanoic acid
  • (4S)-5-(4-carbethoxypiperazin-1-yl)-4-[[4-(2-ethoxy-2-keto-1,1-dimethyl-ethoxy)-7-methyl-quinoline-2-carbonyl]amino]-5-keto-valeric acid
  • (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-(1-ethoxy-2-methyl-1-oxo-propan-2-yl)oxy-7-methyl-quinolin-2-yl]carbonylamino]-5-oxo-pentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis tar DNA binding protein 0.0109 0.9796 1
Schistosoma mansoni hypothetical protein 0.0015 0.0424 0.0433
Loa Loa (eye worm) hypothetical protein 0.0015 0.0424 0.0032
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0408 0.0016
Loa Loa (eye worm) MH2 domain-containing protein 0.0111 1 1
Schistosoma mansoni tar DNA-binding protein 0.0109 0.9796 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0424 0.0032
Brugia malayi latrophilin 2 splice variant baaae 0.0032 0.216 0.184
Trichomonas vaginalis DNA polymerase eta, putative 0.0015 0.0408 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0393 0.0401
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0424 0.0032
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Schistosoma mansoni hypothetical protein 0.0015 0.0424 0.0433
Schistosoma mansoni hypothetical protein 0.0015 0.0424 0.0433
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0015 0.0408 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0393 0.0401
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0109 0.9796 0.9788
Schistosoma mansoni tar DNA-binding protein 0.0109 0.9796 1
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0408 0.0016
Entamoeba histolytica deoxycytidyl transferase, putative 0.0015 0.0408 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.1319 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.1319 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.3657 0.3397
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0015 0.0408 0.0016
Loa Loa (eye worm) TAR-binding protein 0.0109 0.9796 0.9788
Mycobacterium ulcerans DNA polymerase IV 0.0015 0.0408 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Echinococcus granulosus dna polymerase eta 0.0015 0.0408 0.0416
Brugia malayi Calcitonin receptor-like protein seb-1 0.0047 0.3657 0.3397
Loa Loa (eye worm) hypothetical protein 0.0015 0.0408 0.0016
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0015 0.0408 1
Leishmania major DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Schistosoma mansoni hypothetical protein 0.0032 0.216 0.2205
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.1319 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0015 0.0408 0.0416
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0393 0.0401
Loa Loa (eye worm) hypothetical protein 0.0032 0.216 0.184
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Schistosoma mansoni DNA polymerase eta 0.0015 0.0408 0.0416
Loa Loa (eye worm) RNA binding protein 0.0109 0.9796 0.9788
Loa Loa (eye worm) transcription factor SMAD2 0.0111 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0424 0.0433
Trypanosoma brucei DNA polymerase eta, putative 0.0015 0.0408 0.0164
Schistosoma mansoni terminal deoxycytidyl transferase 0.0015 0.0408 0.0416
Brugia malayi hypothetical protein 0.0024 0.1319 0.0964
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.1319 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.1319 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.1319 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0408 0.0164
Trypanosoma brucei unspecified product 0.0015 0.0408 0.0164
Schistosoma mansoni tar DNA-binding protein 0.0109 0.9796 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Mycobacterium tuberculosis Conserved hypothetical protein 0.0015 0.0408 1
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0408 0.0164
Schistosoma mansoni tar DNA-binding protein 0.0109 0.9796 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0047 0.3657 0.3397
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0393 0.0401
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0047 0.3657 0.3397
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0424 0.0433
Schistosoma mansoni tar DNA-binding protein 0.0109 0.9796 1
Echinococcus multilocularis dna polymerase eta 0.0015 0.0408 0.0416
Leishmania major DNA polymerase eta, putative 0.0015 0.0408 0.0164
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Echinococcus multilocularis dna polymerase kappa 0.0015 0.0408 0.0416
Trypanosoma brucei DNA polymerase IV, putative 0.0015 0.0408 0.0164
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0424 0.0032
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Brugia malayi RNA recognition motif domain containing protein 0.0109 0.9796 0.9788
Echinococcus granulosus GPCR family 2 0.0015 0.0424 0.0433
Trypanosoma cruzi DNA polymerase eta, putative 0.0015 0.0408 0.0164
Echinococcus multilocularis GPCR, family 2 0.0015 0.0424 0.0433
Mycobacterium ulcerans DNA polymerase IV 0.0015 0.0408 0.5
Brugia malayi TAR-binding protein 0.0109 0.9796 0.9788
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.1319 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0424 0.0433
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0393 0.0401
Leishmania major hypothetical protein, conserved 0.0024 0.1319 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0015 0.0408 0.0164
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0424 0.0433
Schistosoma mansoni hypothetical protein 0.0015 0.0424 0.0433
Brugia malayi RNA binding protein 0.0109 0.9796 0.9788
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0393 0.0401
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0393 0.0401
Echinococcus granulosus dna polymerase kappa 0.0015 0.0408 0.0416
Loa Loa (eye worm) hypothetical protein 0.0024 0.1319 0.0964
Brugia malayi hypothetical protein 0.0015 0.0471 0.0082
Echinococcus granulosus tar DNA binding protein 0.0109 0.9796 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0015 0.0408 0.0164
Giardia lamblia DINP protein human, muc B family 0.0015 0.0408 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0015 0.0408 0.0416
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0015 0.0408 0.0416

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 29 nM Displacement of [3H]-2-Mes-ADP from human P2Y12 receptor ChEMBL. 27133596
IC50 (binding) = 130 nM Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhibition of ADP-induced platelet aggregation measured for 5 mins by light transmission analysis ChEMBL. 27133596
Ki (binding) = 86 nM Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed in CHO cell membranes by scintillation counting method ChEMBL. 22984835

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

2 literature references were collected for this gene.

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