Detailed information for compound 24297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 841.048 | Formula: C50H60N6O6
  • H donors: 6 H acceptors: 6 LogP: 4.56 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC1Cc2cccc(c2CC1N1CCC(CC1)c1ccccc1)NC(=O)CCC(=O)NNC(=O)CCC(=O)Nc1cccc2c1CC(C(C2)O)N1CCC(CC1)c1ccccc1
  • InChi: 1S/C50H60N6O6/c57-45-29-37-13-7-15-41(39(37)31-43(45)55-25-21-35(22-26-55)33-9-3-1-4-10-33)51-47(59)17-19-49(61)53-54-50(62)20-18-48(60)52-42-16-8-14-38-30-46(58)44(32-40(38)42)56-27-23-36(24-28-56)34-11-5-2-6-12-34/h1-16,35-36,43-46,57-58H,17-32H2,(H,51,59)(H,52,60)(H,53,61)(H,54,62)
  • InChiKey: RPKDUSNTVQLLLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Abnormal catecholamine distribution protein 1 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0056 0.0771 1
Echinococcus granulosus ETS domain containing protein Elk 1 0.001 0.0093 0.0049
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0027 0.0331 0.2678
Echinococcus granulosus intermediate filament protein 0.0027 0.0338 0.0295
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0056 0.0771 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0124 0.0143
Echinococcus multilocularis uridine phosphorylase 1 0.0027 0.0331 0.0288
Trypanosoma brucei uridine phosphorylase 0.0027 0.0331 0.2678
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.3876 1
Echinococcus multilocularis ETS transcription factor Elf 5 0.001 0.0093 0.0049
Plasmodium falciparum purine nucleoside phosphorylase 0.0027 0.0331 1
Echinococcus multilocularis ewsr:fli fusion protein type 0.001 0.0093 0.0049
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0056 0.0771 0.073
Onchocerca volvulus 0.0029 0.0361 0.0066
Schistosoma mansoni lamin 0.0027 0.0338 0.0338
Toxoplasma gondii phosphorylase family protein 0.0027 0.0331 0.2835
Loa Loa (eye worm) D-ets-2 protein 0.001 0.0093 0.006
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0027 0.0331 0.2678
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0027 0.0331 0.0725
Loa Loa (eye worm) hypothetical protein 0.001 0.0093 0.006
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0128 0.1829 0.9089
Loa Loa (eye worm) ets-domain-containing protein 0.001 0.0093 0.006
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0361 0.0764
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0027 0.0331 0.0725
Schistosoma mansoni gabp alpha 0.0072 0.0995 0.0995
Echinococcus multilocularis musashi 0.0027 0.0338 0.0295
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0027 0.0331 0.0725
Toxoplasma gondii Purine nucleoside phosphorylase 0.0027 0.0331 0.2835
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0126
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0128 0.1829 0.4625
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0132 0.0088
Echinococcus granulosus geminin 0.0168 0.241 0.2376
Loa Loa (eye worm) uridine phosphorylase 0.0027 0.0331 0.0686
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0128 0.1829 0.9089
Brugia malayi Ets-domain containing protein 0.0072 0.0995 0.2435
Schistosoma mansoni uridine phosphorylase 0.0027 0.0331 0.0331
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.017 0.0263
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0027 0.0331 0.0725
Echinococcus multilocularis geminin 0.0168 0.241 0.2376
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.017 0.0126
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0027 0.0331 0.0725
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0027 0.0331 0.089
Chlamydia trachomatis AMP nucleosidase 0.0027 0.0331 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.0842 0.2029
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0128 0.1829 0.4216
Mycobacterium tuberculosis Hypothetical protein 0.0027 0.0331 0.089
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0126
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0056 0.0771 1
Schistosoma mansoni hypothetical protein 0.0051 0.0698 0.0698
Brugia malayi DNA-binding protein D-ETS-3 0.001 0.0093 0.0064
Schistosoma mansoni ets-related 0.001 0.0093 0.0093
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0056 0.0771 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0027 0.0331 0.0725
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0056 0.0771 1
Echinococcus granulosus uridine phosphorylase 1 0.0027 0.0331 0.0288
Schistosoma mansoni lamin 0.0027 0.0338 0.0338
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.198 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0331 0.0725
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0338 0.0703
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0056 0.0771 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0056 0.0771 0.1163
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0338 0.0703
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.3876 0.3876
Brugia malayi Isocitrate dehydrogenase 0.0016 0.017 0.0267
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0153 0.0222
Echinococcus multilocularis lamin 0.0027 0.0338 0.0295
Echinococcus multilocularis dnaJ subfamily B 0.0407 0.594 0.5922
Echinococcus granulosus ewsr:fli fusion protein type 0.001 0.0093 0.0049
Echinococcus granulosus ETS transcription factor Elf 1 0.001 0.0093 0.0049
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0995 0.0955
Giardia lamblia Rrm3p helicase 0.0056 0.0771 0.1163
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.017 0.017
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.017 0.0126
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0027 0.0331 0.2678
Echinococcus granulosus lamin dm0 0.0027 0.0338 0.0295
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.4116 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0738 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0027 0.0331 0.0331
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.001 0.0093 0.0093
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0995 0.0955
Schistosoma mansoni cpg binding protein 0.003 0.0385 0.0385
Echinococcus multilocularis microtubule associated protein 2 0.0682 1 1
Schistosoma mansoni hypothetical protein 0.0407 0.594 0.594
Giardia lamblia Fructose-bisphosphate aldolase 0.0283 0.4116 1
Echinococcus multilocularis ETS transcription factor Elf 1 0.001 0.0093 0.0049
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0128 0.1829 0.4397
Echinococcus multilocularis purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0027 0.0331 0.0288
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0338 0.0707
Echinococcus multilocularis ets variant gene 4 0.001 0.0093 0.0049
Schistosoma mansoni purine nucleoside phosphorylase 0.0128 0.1829 0.1829
Brugia malayi uridine phosphorylase family protein 0.0027 0.0331 0.069
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.3876 0.3849
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0128 0.1829 0.917
Loa Loa (eye worm) hypothetical protein 0.0013 0.0132 0.0162
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0995 0.2431
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0027 0.0331 0.0686
Echinococcus granulosus ETS transcription factor Elf 2 0.001 0.0093 0.0049
Schistosoma mansoni ets 0.001 0.0093 0.0093
Brugia malayi Fli-1 protein 0.0217 0.3145 0.808
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0027 0.0331 0.0725
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0027 0.0331 0.0288
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0331 0.0725
Schistosoma mansoni purine nucleoside phosphorylase 0.0128 0.1829 0.1829
Echinococcus multilocularis ETS transcription factor Elf 2 0.001 0.0093 0.0049
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0128 0.1829 0.3959
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Schistosoma mansoni methylthioadenosine phosphorylase 0.0027 0.0331 0.0331
Brugia malayi Ets-domain containing protein 0.001 0.0093 0.0064
Echinococcus multilocularis purine nucleoside phosphorylase 0.0102 0.1438 0.14
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Echinococcus multilocularis lamin dm0 0.0027 0.0338 0.0295
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.3876 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.3876 0.3849
Echinococcus granulosus lamin 0.0027 0.0338 0.0295
Echinococcus multilocularis ETS transcription factor Elf 2 0.001 0.0093 0.0049
Schistosoma mansoni cpg binding protein 0.0029 0.0361 0.0361
Loa Loa (eye worm) fli-1 protein 0.0217 0.3145 0.8079
Schistosoma mansoni methylthioadenosine phosphorylase 0.0027 0.0331 0.0331
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.3876 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0093 0.006
Brugia malayi Ets-domain containing protein 0.0072 0.0995 0.2435
Loa Loa (eye worm) hypothetical protein 0.0027 0.0338 0.0703
Echinococcus multilocularis purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.007 0.0026
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Schistosoma mansoni hypothetical protein 0.0168 0.241 0.241
Entamoeba histolytica hypothetical protein, conserved 0.0056 0.0771 0.1163
Brugia malayi isocitrate dehydrogenase 0.0016 0.017 0.0267
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0027 0.0331 0.2678
Leishmania major methylthioadenosine phosphorylase, putative 0.0027 0.0331 0.2678
Echinococcus granulosus ETS transcription factor Elf 2 0.001 0.0093 0.0049
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0153 0.0218
Echinococcus multilocularis purine nucleoside phosphorylase 0.0102 0.1438 0.14
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0132 0.0088
Echinococcus multilocularis purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0126
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.007 0.0026
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0102 0.1438 0.14
Echinococcus multilocularis cpg binding protein 0.003 0.0385 0.0342
Brugia malayi MTAP 0.0027 0.0331 0.069
Echinococcus multilocularis purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Echinococcus multilocularis purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Echinococcus granulosus protein C ets 2 0.001 0.0093 0.0049
Loa Loa (eye worm) hypothetical protein 0.0013 0.0124 0.0143
Schistosoma mansoni intermediate filament proteins 0.0027 0.0338 0.0338
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0056 0.0771 1
Schistosoma mansoni microtubule-associated protein tau 0.0682 1 1
Schistosoma mansoni hypothetical protein 0.0168 0.241 0.241
Echinococcus granulosus dnaJ subfamily B 0.0407 0.594 0.5922
Echinococcus multilocularis ETS domain containing protein Elk 1 0.001 0.0093 0.0049
Schistosoma mansoni cpg binding protein 0.003 0.0385 0.0385
Schistosoma mansoni elf1 0.001 0.0093 0.0093
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.017 0.0126
Toxoplasma gondii phosphorylase family protein 0.0027 0.0331 0.2835
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0833 0.0833
Brugia malayi CXXC zinc finger family protein 0.0029 0.0361 0.0768
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.198 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0027 0.0331 0.2678
Echinococcus multilocularis purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Leishmania major nucleoside phosphorylase-like protein 0.0027 0.0331 0.2678
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.001 0.0093 0.006
Schistosoma mansoni hypothetical protein 0.001 0.0093 0.0093
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0044 0.0044
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.4116 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0027 0.0331 0.2678
Schistosoma mansoni hypothetical protein 0.0056 0.0771 0.0771
Echinococcus granulosus ETS transcription factor Elf 5 0.001 0.0093 0.0049
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.198 1
Brugia malayi transcription factor E74 isoform 0.001 0.0093 0.0064
Brugia malayi intermediate filament protein 0.0027 0.0338 0.0707
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.4116 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0128 0.1829 0.1793
Treponema pallidum fructose-bisphosphate aldolase 0.0283 0.4116 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0027 0.0331 0.089
Schistosoma mansoni ets-related 0.0217 0.3145 0.3145
Schistosoma mansoni hypothetical protein 0.001 0.0093 0.0093
Schistosoma mansoni uridine phosphorylase 0.0027 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0026 0.033 0.0684
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0027 0.0331 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0056 0.0771 0.073
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0771 0.1804
Echinococcus granulosus cpg binding protein 0.003 0.0385 0.0342
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.001 0.0093 0.006
Echinococcus multilocularis protein C ets 2 0.001 0.0093 0.0049
Loa Loa (eye worm) hypothetical protein 0.0102 0.1438 0.3594

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1000 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295
IC50 (binding) = 1000 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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