Detailed information for compound 512028

Basic information

Technical information
  • TDR Targets ID: 512028
  • Name: (5Z)-5-[[5-chloro-2-[(4-nitrophenyl)methoxy]p henyl]methylidene]-1-(2-fluorophenyl)-1,3-dia zinane-2,4,6-trione
  • MW: 495.844 | Formula: C24H15ClFN3O6
  • H donors: 1 H acceptors: 5 LogP: 4.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)/C=C\1/C(=O)NC(=O)N(C1=O)c1ccccc1F)OCc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C24H15ClFN3O6/c25-16-7-10-21(35-13-14-5-8-17(9-6-14)29(33)34)15(11-16)12-18-22(30)27-24(32)28(23(18)31)20-4-2-1-3-19(20)26/h1-12H,13H2,(H,27,30,32)/b18-12-
  • InChiKey: XGAPMFLSMNOPPE-PDGQHHTCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5Z)-5-[[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylene]-1-(2-fluorophenyl)hexahydropyrimidine-2,4,6-trione
  • (5Z)-5-[5-chloro-2-(4-nitrobenzyl)oxy-benzylidene]-1-(2-fluorophenyl)barbituric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor VIII, procoagulant component Starlite/ChEMBL References
Homo sapiens coagulation factor V (proaccelerin, labile factor) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR010703,Dedicator of cytokinesis,domain-containing Get druggable targets OG5_126666 All targets in OG5_126666
Schistosoma japonicum Retinoschisin precursor, putative Get druggable targets OG5_126666 All targets in OG5_126666
Echinococcus multilocularis dedicator of cytokinesis protein Get druggable targets OG5_126666 All targets in OG5_126666
Schistosoma japonicum IPR000421,Coagulation factor 5/8 type, C-terminal;IPR008979,Galactose-binding like,domain-containing Get druggable targets OG5_126666 All targets in OG5_126666
Echinococcus granulosus Coagulation factor 5 8 type C terminal Get druggable targets OG5_126666 All targets in OG5_126666
Echinococcus multilocularis Coagulation factor 5 8 type, C terminal Get druggable targets OG5_126666 All targets in OG5_126666
Schistosoma mansoni dock Get druggable targets OG5_126666 All targets in OG5_126666
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
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.2012 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.1337 0.1324
Loa Loa (eye worm) hypothetical protein 0.008 0.2012 0.2
Echinococcus multilocularis Coagulation factor 5 8 type, C terminal 0.0134 0.3866 0.3856
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0029 0.0014
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.1153 0.1139
Schistosoma mansoni hypothetical protein 0.0184 0.5569 0.5563
Schistosoma mansoni dock 0.0134 0.3866 0.3856
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0294 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0294 1
Schistosoma mansoni peptidase Clp (S14 family) 0.008 0.2012 0.2
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0105 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0029 0.0071
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.2012 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.1074 0.1061
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0029 0.0071
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.2012 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.1337 0.1324
Schistosoma mansoni ran 0.0022 0.0029 0.0014
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1404 0.6977
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1404 0.6977
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 0.2012 1
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0228 0.1068
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0228 0.1068
Echinococcus multilocularis geminin 0.0184 0.5569 0.5563
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 0.2012 1
Echinococcus multilocularis lysine specific demethylase 5A 0.006 0.1337 0.1324
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.1404 0.6977
Loa Loa (eye worm) hypothetical protein 0.0029 0.0294 0.028
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1287 0.1274
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 0.2012 0.2
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0029 0.0014
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.1074 0.7655
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 0.2012 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.006 0.1337 0.1324
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.006 0.1337 0.1324
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.1404 0.6954
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.1404 0.139
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0294 0.028
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.1404 1
Echinococcus multilocularis snurportin 1 0.0314 1 1
Plasmodium vivax importin-beta 2, putative 0.0029 0.0294 0.1398
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 0.2012 1
Echinococcus multilocularis dedicator of cytokinesis protein 0.0113 0.3142 0.3131
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1287 0.1274
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0228 0.1068
Toxoplasma gondii hypothetical protein 0.0027 0.0228 0.1068
Echinococcus granulosus geminin 0.0184 0.5569 0.5563
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.1287 0.1274
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.1074 0.7655
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1404 0.139
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.1287 0.9169
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 0.2012 0.2
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0105 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0314 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1287 0.6397
Schistosoma mansoni hypothetical protein 0.0314 1 1
Schistosoma mansoni importin beta-1 0.0029 0.0294 0.028
Mycobacterium tuberculosis Possible arabinofuranosyltransferase AftD 0.0021 0.0015 0.0108
Plasmodium falciparum importin beta, putative 0.0029 0.0294 0.1398
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.1074 0.5305
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.1287 0.5974
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1287 0.6397
Onchocerca volvulus 0.0021 0.0015 0.5
Leishmania major importin beta-1 subunit, putative 0.0024 0.0105 0.0547
Brugia malayi Probable ClpP-like protease 0.008 0.2012 0.938
Echinococcus granulosus importin subunit beta 1 0.0029 0.0294 0.028
Schistosoma mansoni hypothetical protein 0.0184 0.5569 0.5563
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0105 1
Brugia malayi RNA, U transporter 1 0.0084 0.2144 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.1287 0.9151
Brugia malayi Importin beta-1 subunit 0.0029 0.0294 0.1311
Schistosoma mansoni ran 0.0022 0.0029 0.0014
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.1404 0.139
Brugia malayi jmjC domain containing protein 0.006 0.1337 0.6211
Trichomonas vaginalis ran, putative 0.0022 0.0029 0.1595
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.2012 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.1404 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0105 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0029 0.0067
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.2012 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0029 0.5
Onchocerca volvulus 0.0021 0.0015 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.006 0.1337 0.1324
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.1404 0.139
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0029 0.0071
Echinococcus granulosus Coagulation factor 5 8 type C terminal 0.0134 0.3866 0.3856
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 0.2012 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.2012 0.5
Schistosoma mansoni jumonji domain containing protein 0.006 0.1337 0.1324
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.006 0.1337 0.1324
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0294 0.1398
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.1074 0.1061
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0029 0.0014
Entamoeba histolytica hypothetical protein 0.0024 0.0105 1
Brugia malayi jmjC domain containing protein 0.006 0.1337 0.6211

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of calcium-dependent membrane binding activity of prothrombin (unknown origin) ChEMBL. 17646652
Activity (binding) Inhibition of factor 10a in human plasma ChEMBL. 17646652
Activity (binding) 0 Inhibition of calcium-dependent membrane binding activity of prothrombin (unknown origin) ChEMBL. 17646652
Activity (binding) 0 Inhibition of factor 10a in human plasma ChEMBL. 17646652
IC50 (binding) = 8.9 uM Inhibition of human factor 8 binding to immobilized phospholipid by surface plasmon resonance assay ChEMBL. 17646652
IC50 (binding) = 8.9 uM Inhibition of human factor 8 binding to immobilized phospholipid by surface plasmon resonance assay ChEMBL. 17646652
IC50 (binding) = 14.07 uM Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay ChEMBL. 17646652
IC50 (binding) = 14.07 uM Inhibition of human factor 5a light chain binding to immobilized phospholipid by surface plasmon resonance assay ChEMBL. 17646652
IC50 (binding) = 21.92 uM Inhibition of human recombinant factor 5a C2 domain binding to immobilized phospholipid by surface plasmon resonance assay ChEMBL. 17646652
IC50 (binding) = 21.92 uM Inhibition of human recombinant factor 5a C2 domain binding to immobilized phospholipid by surface plasmon resonance assay ChEMBL. 17646652
IC50 (binding) = 38.05 uM Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay ChEMBL. 17646652
IC50 (binding) = 38.05 uM Inhibition of factor 5a-mediated prothrombin activation in human plasma by prothrombinase assay ChEMBL. 17646652
Inhibition (binding) > 99 % Inhibition of factor 5a-mediated prothrombin activation in human plasma at 100 uM by prothrombinase assay ChEMBL. 17646652
Inhibition (binding) > 99 % Inhibition of factor 5a-mediated prothrombin activation in human plasma at 100 uM by prothrombinase assay ChEMBL. 17646652

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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