Detailed information for compound 56964

Basic information

Technical information
  • TDR Targets ID: 56964
  • Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-meth oxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)prop yl]penta-2,4-dienamide
  • MW: 515.435 | Formula: C25H28Cl2N6O2
  • H donors: 2 H acceptors: 3 LogP: 4.47 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO/C(=C\C=C\c1[nH]c2c(c1)cc(c(c2)Cl)Cl)/C(=O)NCCCN1CCN(CC1)c1ncccn1
  • InChi: 1S/C25H28Cl2N6O2/c1-35-23(6-2-5-19-15-18-16-20(26)21(27)17-22(18)31-19)24(34)28-9-4-10-32-11-13-33(14-12-32)25-29-7-3-8-30-25/h2-3,5-8,15-17,31H,4,9-14H2,1H3,(H,28,34)/b5-2+,23-6-
  • InChiKey: MJDINJZUFSVWFM-RZJIVJKBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[4-(2-pyrimidinyl)-1-piperazinyl]propyl]penta-2,4-dienamide
  • (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[4-(2-pyrimidyl)piperazino]propyl]penta-2,4-dienamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Gallus gallus Vacuolar H(+)-transporting ATPase 116 kDa subunit, a1 isoform Starlite/ChEMBL References
Homo sapiens ATPase, H+ transporting, lysosomal 56/58kDa, V1 subunit B1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Chlamydia trachomatis V-type ATP synthase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Trypanosoma brucei Vacuolar proton pump subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Echinococcus multilocularis V type proton ATPase 116 kDa subunit a Get druggable targets OG5_126705 All targets in OG5_126705
Plasmodium falciparum V-type proton ATPase subunit a, putative Get druggable targets OG5_126705 All targets in OG5_126705
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania major vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Theileria parva vacuolar ATP synthase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania mexicana vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Entamoeba histolytica vacuolar proton ATPase subunit, putative Get druggable targets OG5_126705 All targets in OG5_126705
Entamoeba histolytica V-type ATPase, B subunit, putative Get druggable targets OG5_127061 All targets in OG5_127061
Cryptosporidium parvum vacuolar ATP synthase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Schistosoma mansoni ATP synthase subunit beta vacuolar Get druggable targets OG5_127061 All targets in OG5_127061
Brugia malayi vacuolar ATP synthase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Trichomonas vaginalis vacuolar proton ATPase, putative Get druggable targets OG5_126705 All targets in OG5_126705
Loa Loa (eye worm) vacuolar ATP synthase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Trichomonas vaginalis vacuolar proton ATPase subunit A4, putative Get druggable targets OG5_126705 All targets in OG5_126705
Plasmodium knowlesi V-type proton ATPase subunit a, putative Get druggable targets OG5_126705 All targets in OG5_126705
Cryptosporidium hominis vacuolar proton translocating ATPase 116 kDa subunit a isoform 1 Get druggable targets OG5_126705 All targets in OG5_126705
Toxoplasma gondii vacuolar ATP synthase subunit b, putative Get druggable targets OG5_127061 All targets in OG5_127061
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative Get druggable targets OG5_127061 All targets in OG5_127061
Schistosoma japonicum Probable vacuolar ATP synthase subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Plasmodium falciparum V-type proton ATPase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Plasmodium yoelii vacuolar proton translocating ATPase 116 kDa subunit a isoform 1 Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania infantum vacuolar ATP synthase subunit b, putative Get druggable targets OG5_127061 All targets in OG5_127061
Trichomonas vaginalis ATP synthase, putative Get druggable targets OG5_127061 All targets in OG5_127061
Leishmania infantum vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma cruzi V-type proton ATPase subunit a, putative Get druggable targets OG5_126705 All targets in OG5_126705
Treponema pallidum V-type ATP synthase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Leishmania braziliensis vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Neospora caninum V-type ATP synthase beta chain, related Get druggable targets OG5_127061 All targets in OG5_127061
Trypanosoma cruzi V-type proton ATPase subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Schistosoma mansoni vacuolar proton atpases Get druggable targets OG5_126705 All targets in OG5_126705
Plasmodium vivax vacuolar ATP synthase subunit b, putative Get druggable targets OG5_127061 All targets in OG5_127061
Cryptosporidium hominis vacuolar ATP synthase subunit b Get druggable targets OG5_127061 All targets in OG5_127061
Leishmania mexicana vacuolar ATP synthase subunit b, putative Get druggable targets OG5_127061 All targets in OG5_127061
Neospora caninum vacuolar proton-translocating ATPase subunit, putative Get druggable targets OG5_126705 All targets in OG5_126705
Schistosoma japonicum ko:K02147 V-type H+-transporting ATPase subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Treponema pallidum V-type ATP synthase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Echinococcus multilocularis vacuolar ATP synthase subunit b Get druggable targets OG5_127061 All targets in OG5_127061
Candida albicans vacuolar ATPase V1 domain subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Leishmania donovani V-type proton ATPase subunit a, putative Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma cruzi Vacuolar proton pump subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Plasmodium berghei V-type proton ATPase subunit a, putative Get druggable targets OG5_126705 All targets in OG5_126705
Babesia bovis V-type ATPase 116kDa subunit family protein Get druggable targets OG5_126705 All targets in OG5_126705
Plasmodium knowlesi V-type proton ATPase subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Trypanosoma congolense vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Echinococcus granulosus vacuolar ATP synthase subunit b Get druggable targets OG5_127061 All targets in OG5_127061
Trichomonas vaginalis vacuolar proton ATPase, putative Get druggable targets OG5_126705 All targets in OG5_126705
Brugia malayi vacuolar proton pump Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania mexicana vacuolar proton-ATPase-like protein, putative Get druggable targets OG5_126705 All targets in OG5_126705
Neospora caninum hypothetical protein Get druggable targets OG5_126705 All targets in OG5_126705
Toxoplasma gondii vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Brugia malayi vacuolar proton pump Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania braziliensis vacuolar proton-ATPase-like protein, putative Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma congolense V-type proton ATPase subunit a, putative Get druggable targets OG5_126705 All targets in OG5_126705
Brugia malayi V-type ATPase 116kDa subunit family protein Get druggable targets OG5_126705 All targets in OG5_126705
Toxoplasma gondii vacuolar proton translocating ATPase subunit, putative Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma cruzi vacuolar proton-ATPase-like protein, putative Get druggable targets OG5_126705 All targets in OG5_126705
Plasmodium berghei V-type proton ATPase subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Echinococcus granulosus V type proton ATPase 116 kDa subunit a Get druggable targets OG5_126705 All targets in OG5_126705
Candida albicans vacuolar H(+)-ATPase (V-ATPase) V0 domain subunit a Get druggable targets OG5_126705 All targets in OG5_126705
Candida albicans V0 domain of vacuolar H+ATPase Get druggable targets OG5_126705 All targets in OG5_126705
Loa Loa (eye worm) vacuolar proton pump Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania major vacuolar ATP synthase subunit b, putative Get druggable targets OG5_127061 All targets in OG5_127061
Entamoeba histolytica vacuolar proton ATPase subunit, putative Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma congolense Vacuolar proton pump subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Cryptosporidium parvum vacuolar proton translocating ATpase with 7 transmembrane regions near C-terminus Get druggable targets OG5_126705 All targets in OG5_126705
Plasmodium yoelii V-type ATPase, B subunit Get druggable targets OG5_127061 All targets in OG5_127061
Echinococcus granulosus V type proton ATPase 116 kDa subunit a Get druggable targets OG5_126705 All targets in OG5_126705
Giardia lamblia Vacuolar ATP synthase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Theileria parva vacuolar ATP synthase subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Trypanosoma brucei gambiense vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Schistosoma mansoni vacuolar proton atpases Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma brucei V-type proton ATPase subunit a, putative Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania braziliensis vacuolar ATP synthase subunit b, putative Get druggable targets OG5_127061 All targets in OG5_127061
Loa Loa (eye worm) V-type ATPase 116kDa subunit family protein Get druggable targets OG5_126705 All targets in OG5_126705
Schistosoma japonicum ko:K02154 V-type H+-transporting ATPase subunit I, putative Get druggable targets OG5_126705 All targets in OG5_126705
Echinococcus multilocularis V type proton ATPase 116 kDa subunit a Get druggable targets OG5_126705 All targets in OG5_126705
Candida albicans V0 domain of vacuolar H+ATPase Get druggable targets OG5_126705 All targets in OG5_126705
Candida albicans vacuolar H(+)-ATPase (V-ATPase) V0 domain subunit a Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania donovani Vacuolar proton pump subunit B, putative Get druggable targets OG5_127061 All targets in OG5_127061
Leishmania major vacuolar proton-ATPase-like protein, putative Get druggable targets OG5_126705 All targets in OG5_126705
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126705 All targets in OG5_126705
Babesia bovis vacuolar ATPase subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Schistosoma mansoni vacuolar proton atpases Get druggable targets OG5_126705 All targets in OG5_126705
Plasmodium vivax vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania infantum vacuolar proton-ATPase-like protein, putative Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma brucei gambiense vacuolar ATP synthase subunit b, putative,v- ATPase B subunit,vacuolar proton pump B subunit Get druggable targets OG5_127061 All targets in OG5_127061
Candida albicans vacuolar ATPase V1 domain subunit B Get druggable targets OG5_127061 All targets in OG5_127061
Giardia lamblia Vacuolar proton-ATPase subunit, putative Get druggable targets OG5_126705 All targets in OG5_126705
Trypanosoma cruzi vacuolar proton translocating ATPase subunit A, putative Get druggable targets OG5_126705 All targets in OG5_126705
Leishmania donovani vacuolar proton-ATPase-like protein, putative Get druggable targets OG5_126705 All targets in OG5_126705
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Vacuolar H(+)-transporting ATPase 116 kDa subunit, a1 isoform   838 aa 878 aa 58.2 %
Onchocerca volvulus Methionine aminopeptidase 1 homolog Vacuolar H(+)-transporting ATPase 116 kDa subunit, a1 isoform   838 aa 880 aa 45.2 %
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial ATPase, H+ transporting, lysosomal 56/58kDa, V1 subunit B1 513 aa 426 aa 26.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0054 1 1
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0016 0.1597 0.0009
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0054 1 1
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0054 1 1
Treponema pallidum V-type ATP synthase subunit B 0.0054 1 1
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0016 0.1597 0.5
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0016 0.1597 0.0009
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0016 0.1597 0.0009
Leishmania major vacuolar ATP synthase subunit b, putative 0.0054 1 1
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0016 0.1597 0.0009
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0016 0.159 0.159
Entamoeba histolytica vacuolar proton ATPase subunit, putative 0.0016 0.159 0.159
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0016 0.1597 0.1597
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0016 0.1597 0.5
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0016 0.1597 0.0009
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0054 1 1
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0016 0.1597 0.0009
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0054 1 1
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0016 0.159 0.159
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0016 0.1597 0.0009
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0054 1 1
Leishmania major ATPase beta subunit, putative 0.0016 0.1597 0.0009
Plasmodium vivax ATP synthase alpha chain, putative 0.0016 0.1597 0.0009
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0016 0.1597 0.5
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0054 1 1
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0016 0.1597 0.0009
Trichomonas vaginalis vacuolar proton ATPase subunit A4, putative 0.0016 0.159 0.159
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0054 1 1
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0016 0.1597 0.0009
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0016 0.1597 0.0009
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0016 0.1597 0.0009
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0016 0.1597 0.0009
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0016 0.1597 0.0009
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0016 0.1597 0.5
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0016 0.1597 0.1597
Plasmodium falciparum V-type proton ATPase subunit B 0.0054 1 1
Giardia lamblia Vacuolar ATP synthase subunit B 0.0054 1 1
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0016 0.1597 0.0009
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0016 0.1597 0.0009
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0054 1 1
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0016 0.1597 0.0009
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0016 0.1597 0.0009
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0016 0.1597 0.5
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0016 0.1597 0.0009
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0016 0.1597 0.0009
Loa Loa (eye worm) vacuolar H ATPase family member 0.0016 0.1597 0.0009
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0016 0.1597 0.0009
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0016 0.1597 0.0009
Chlamydia trachomatis V-type ATP synthase subunit B 0.0054 1 1
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0016 0.1597 0.0009
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0016 0.1597 0.5
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0016 0.1597 0.0009
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0016 0.1597 0.5
Mycobacterium ulcerans F0F1 ATP synthase subunit beta 0.0016 0.1597 0.5
Schistosoma mansoni ATP synthase beta subunit 0.0016 0.1597 0.0009
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0054 1 1
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0054 1 1
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0016 0.1597 0.0009
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0016 0.1597 0.0009
Trichomonas vaginalis ATP synthase, putative 0.0054 1 1
Leishmania major ATPase beta subunit, putative 0.0016 0.1597 0.0009
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit beta 0.0016 0.1597 0.5
Treponema pallidum V-type ATP synthase subunit B 0.0054 1 1
Trichomonas vaginalis vacuolar proton ATPase, putative 0.0016 0.159 0.159

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.01 uM In vitro inhibition of bone resorption by isolated Human osteoclastoma cells (ELISA) ChEMBL. 9572882
IC50 (functional) = 0.03 uM In vitro inhibition of bone resorption by isolated Human osteoclastoma cells by the number of excavations(pits/bone slice) ChEMBL. 9572882
IC50 (binding) = 0.06 uM Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc) ChEMBL. 9572882
IC50 (binding) = 0.06 uM Compound was tested for inhibititon of V-ATPase from Chicken osteoclasts(cOc) ChEMBL. 9572882
IC50 (binding) = 0.37 uM Compound was tested for inhibititon of V-ATPase from human kidney cortex(hK) ChEMBL. 9572882
IC50 (binding) = 0.37 uM Compound was tested for inhibititon of V-ATPase from human kidney cortex(hK) ChEMBL. 9572882
IC50 (binding) = 0.93 uM Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG) ChEMBL. 9572882
IC50 (binding) = 0.93 uM Compound was tested for inhibititon of V-ATPase from Chicken adrenal glands(cAG) ChEMBL. 9572882

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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