Detailed information for compound 305656

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 832.642 | Formula: C33H45N3O16P3+
  • H donors: 9 H acceptors: 12 LogP: -2.25 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@H]1[C@@H](OP(=O)(OCCCNC(=O)c2ccc(cc2)/C(=C/2\C=CC(=[N+](C)C)C=C2)/c2ccc(cc2)N(C)C)O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O
  • InChi: 1S/C33H44N3O16P3/c1-35(2)24-14-10-21(11-15-24)26(22-12-16-25(17-13-22)36(3)4)20-6-8-23(9-7-20)33(40)34-18-5-19-49-55(47,48)52-30-27(37)28(38)31(50-53(41,42)43)32(29(30)39)51-54(44,45)46/h6-17,27-32,37-39H,5,18-19H2,1-4H3,(H5-,34,40,41,42,43,44,45,46,47,48)/p+1/t27-,28+,29+,30-,31-,32-/m1/s1
  • InChiKey: JZUCYWKEUXTJPF-XHHIYLIXSA-O  


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 inositol 1,4,5-trisphosphate receptor, type 1 Starlite/ChEMBL 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_129492 All targets in OG5_129492
Schistosoma japonicum ko:K04958 inositol 1,4,5-triphosphate receptor, type 1, putative Get druggable targets OG5_129492 All targets in OG5_129492
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129492 All targets in OG5_129492
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum Inositol 1,4,5-trisphosphate receptor type 1, putative Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma mansoni inositol 145-trisphosphate receptor Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma japonicum ko:K04959 inositol 1,4,5-triphosphate receptor, type 2, putative Get druggable targets OG5_129492 All targets in OG5_129492
Brugia malayi cation channel family protein Get druggable targets OG5_129492 All targets in OG5_129492
Schistosoma mansoni inositol 145-trisphosphate receptor Get druggable targets OG5_129492 All targets in OG5_129492
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
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0021 0.0044 0.0109
Brugia malayi glutaminase DH11.1 0.0236 0.1248 0.8712
Echinococcus granulosus GPCR family 3 C terminal 0.0017 0.0023 0.0055
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0014 0.0005 0.0008
Toxoplasma gondii histone lysine methyltransferase SET1 0.0047 0.0192 1
Schistosoma mansoni ferritin 0.0018 0.0027 0.0066
Plasmodium vivax bifunctional polynucleotide phosphatase/kinase, putative 0.0075 0.0348 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.0018 0.0027 0.0022
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0048
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0014 0.0005 0.0008
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0051 0.0909
Brugia malayi cation channel family protein 0.0201 0.105 0.7331
Schistosoma mansoni ferritin 0.0018 0.0027 0.0066
Echinococcus granulosus ryanodine receptor 44f 0.0094 0.0454 0.1147
Schistosoma mansoni cpg binding protein 0.0026 0.0076 0.0189
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0298 0.0752
Leishmania major hypothetical protein, conserved 0.0022 0.0051 0.1318
Echinococcus multilocularis isocitrate dehydrogenase 0.0014 0.0005 0.0008
Echinococcus granulosus metabotropic glutamate receptor 2 0.0087 0.0413 0.1044
Echinococcus multilocularis bifunctional polynucleotide 0.0075 0.0348 0.0514
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.0915 0.6321
Loa Loa (eye worm) CXXC zinc finger family protein 0.0025 0.0068 0.0465
Loa Loa (eye worm) hypothetical protein 0.0127 0.064 0.4466
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.0915 0.6321
Echinococcus granulosus bifunctional polynucleotide 0.0075 0.0348 0.088
Entamoeba histolytica polynucleotide kinase-3-phosphatase, putative 0.0075 0.0348 1
Schistosoma mansoni ferritin light chain 0.0018 0.0027 0.0066
Plasmodium falciparum bifunctional polynucleotide phosphatase/kinase 0.0075 0.0348 1
Trichomonas vaginalis glucosylceramidase, putative 0.0269 0.1432 1
Loa Loa (eye worm) glutaminase 0.0236 0.1248 0.8712
Echinococcus granulosus ryanodine receptor 44f 0.0073 0.0336 0.0849
Brugia malayi Protein kinase domain containing protein 0.0097 0.0471 0.3283
Loa Loa (eye worm) RNA binding protein 0.0066 0.0298 0.2073
Trypanosoma cruzi PAB1-binding protein , putative 0.0022 0.0051 0.0909
Loa Loa (eye worm) glutamate receptor 0.0103 0.0507 0.3533
Schistosoma mansoni cpg binding protein 0.0025 0.0068 0.0169
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.0915 0.6321
Brugia malayi Isocitrate dehydrogenase 0.0014 0.0005 0.003
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0111 0.0548 1
Echinococcus granulosus tar DNA binding protein 0.0066 0.0298 0.0752
Schistosoma mansoni apoferritin-2 0.0018 0.0027 0.0066
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0014 0.0005 0.0078
Echinococcus multilocularis stromal cell derived factor 2 0.0021 0.0044 0.0065
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0027 0.0077 0.0532
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0298 0.0752
Loa Loa (eye worm) glutaminase 2 0.0236 0.1248 0.8712
Schistosoma mansoni metabotropic glutamate receptor 0.005 0.0211 0.0531
Toxoplasma gondii LsmAD domain-containing protein 0.0022 0.0051 0.2606
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0131 0.0662 0.4621
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0048
Plasmodium falciparum ataxin-2 like protein, putative 0.0022 0.0051 0.1431
Echinococcus granulosus metabotropic glutamate receptor 5 0.0127 0.064 0.162
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0014 0.0005 0.0008
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.002 0.0048
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0014 0.0005 0.0008
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0014 0.0005 0.0011
Loa Loa (eye worm) hypothetical protein 0.0017 0.0023 0.0152
Onchocerca volvulus Bifunctional polynucleotide phosphatase\/kinase homolog 0.0075 0.0348 0.3644
Echinococcus granulosus epidermal growth factor receptor 0.0044 0.0176 0.0442
Echinococcus granulosus microtubule associated protein 2 0.0719 0.3945 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0014 0.0005 0.0078
Echinococcus multilocularis microtubule associated protein 2 0.0719 0.3945 0.5829
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0107 0.0526 0.133
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0048
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.002 0.0048
Schistosoma mansoni tyrosine kinase 0.0044 0.0176 0.0442
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0269 0.1432 1
Brugia malayi Receptor family ligand binding region containing protein 0.0027 0.0077 0.0532
Loa Loa (eye worm) ryanodine receptor 0.0035 0.0127 0.0881
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0125 0.0869
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.0075 0.0348 0.635
Trichomonas vaginalis mannosyltransferase 1, putative 0.0021 0.0044 0.0119
Mycobacterium ulcerans imidazoleglycerol-phosphate dehydratase 0.1804 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0526 0.3667
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0014 0.0005 0.0123
Plasmodium vivax ataxin-2 like protein, putative 0.0022 0.0051 0.1431
Echinococcus multilocularis cpg binding protein 0.0026 0.0076 0.0112
Brugia malayi Furin-like cysteine rich region family protein 0.0044 0.0176 0.1219
Loa Loa (eye worm) TK/INSR protein kinase 0.0097 0.0471 0.3283
Brugia malayi hypothetical protein 0.0022 0.0051 0.0347
Onchocerca volvulus Glucosylceramidase homolog 0.0177 0.0915 1
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0035 0.0127 0.032
Loa Loa (eye worm) hypothetical protein 0.0051 0.0216 0.1504
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0049 0.0204 0.0199
Echinococcus granulosus geminin 0.0146 0.0746 0.189
Loa Loa (eye worm) hypothetical protein 0.0016 0.002 0.0132
Treponema pallidum bacterioferrin (TpF1) 0.0018 0.0027 0.5
Schistosoma mansoni cpg binding protein 0.0026 0.0076 0.0189
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.0915 0.6321
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0216 0.1504
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0014 0.0005 0.0011
Trichomonas vaginalis glucosylceramidase, putative 0.0186 0.0968 0.6699
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0049 0.0204 0.0363
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.002 0.0132
Brugia malayi metabotropic glutamate receptor type 2 0.005 0.0211 0.1465
Brugia malayi hypothetical protein 0.0014 0.0008 0.0046
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0087 0.0413 0.061
Schistosoma mansoni glutaminase 0.0236 0.1248 0.3161
Toxoplasma gondii isocitrate dehydrogenase 0.0014 0.0005 0.0224
Brugia malayi Protein kinase domain containing protein 0.0054 0.0229 0.1591
Schistosoma mansoni tyrosine kinase 0.0097 0.0471 0.1191
Schistosoma mansoni hypothetical protein 0.0035 0.0125 0.0315
Loa Loa (eye worm) hypothetical protein 0.0027 0.0077 0.0532
Loa Loa (eye worm) hypothetical protein 0.0128 0.0643 0.4487
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.0915 0.6321
Brugia malayi TAR-binding protein 0.0066 0.0298 0.2073
Trichomonas vaginalis glucosylceramidase, putative 0.0269 0.1432 1
Brugia malayi MIR domain containing protein 0.0021 0.0044 0.03
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0127 0.064 0.0946
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0017 0.0023 0.0152
Brugia malayi isocitrate dehydrogenase 0.0014 0.0005 0.003
Echinococcus multilocularis epidermal growth factor receptor 0.0044 0.0176 0.0259
Schistosoma mansoni ferritin 0.0018 0.0027 0.0066
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0348 0.635
Schistosoma mansoni microtubule-associated protein tau 0.0719 0.3945 1
Brugia malayi RNA binding protein 0.0066 0.0298 0.2073
Brugia malayi Latrophilin receptor protein 2 0.0016 0.002 0.0132
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.0018 0.0027 0.0022
Echinococcus multilocularis expressed protein 0.0018 0.0027 0.004
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0298 0.0752
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.0915 0.6321
Echinococcus multilocularis geminin 0.0146 0.0746 0.1103
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0014 0.0005 0.0078
Mycobacterium leprae Probable imidazole glycerol-phosphate dehydratase HisB 0.089 0.4896 1
Trichomonas vaginalis glucosylceramidase, putative 0.0269 0.1432 1
Schistosoma mansoni tyrosine kinase 0.0097 0.0471 0.1191
Onchocerca volvulus 0.0025 0.0068 0.0502
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0103 0.0501 0.0475
Schistosoma mansoni hypothetical protein 0.0146 0.0746 0.189
Loa Loa (eye worm) isocitrate dehydrogenase 0.0014 0.0005 0.003
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0298 0.2073
Loa Loa (eye worm) hypothetical protein 0.0094 0.0454 0.3162
Echinococcus multilocularis Regulator of differentiation 1 0.0013 0.0001 0.0002
Schistosoma mansoni metabotropic glutamate receptor 0.0087 0.0413 0.1044
Brugia malayi CXXC zinc finger family protein 0.0025 0.0068 0.0465
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0097 0.0471 0.1191
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0118 0.0586 0.1483
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0163 0.0841 0.213
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0269 0.1432 1
Trypanosoma brucei beta lactamase 0.0049 0.0204 0.3711
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0298 0.2073
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0298 0.0752
Plasmodium falciparum ataxin-2 like protein, putative 0.0022 0.0051 0.1431
Schistosoma mansoni tyrosine kinase 0.0043 0.0171 0.0431
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0018 0.0027 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.0915 0.6321
Trypanosoma brucei PAB1-binding protein , putative 0.0022 0.0051 0.0909
Echinococcus granulosus expressed protein 0.0018 0.0027 0.0066
Echinococcus granulosus ferritin 0.0018 0.0027 0.0066
Echinococcus multilocularis ryanodine receptor 44f 0.0094 0.0454 0.067
Loa Loa (eye worm) MIR domain-containing protein 0.0021 0.0044 0.03
Schistosoma mansoni tyrosine kinase 0.0043 0.0171 0.0431
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0014 0.0005 0.0123
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0298 0.2073
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.002 0.003
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0298 0.044
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0014 0.0005 0.0078
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.0048
Schistosoma mansoni tyrosine kinase 0.0044 0.0176 0.0442
Schistosoma mansoni ryanodine receptor related 0.0131 0.0662 0.1677
Plasmodium falciparum phosphatase, putative 0.0075 0.0348 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0053 0.0223 0.0563
Plasmodium vivax phosphatase, putative 0.0075 0.0348 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1225 0.6768 1
Trypanosoma brucei polynucleotide kinase 3'-phosphatase, putative 0.0075 0.0348 0.635
Trichomonas vaginalis glucosylceramidase, putative 0.0186 0.0968 0.6699
Loa Loa (eye worm) glutamate receptor 0.0041 0.0156 0.1085
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0103 0.0501 0.0496
Schistosoma mansoni hypothetical protein 0.0146 0.0746 0.189
Trichomonas vaginalis glucosylceramidase, putative 0.0269 0.1432 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0097 0.0471 0.0696
Schistosoma mansoni tyrosine kinase 0.0043 0.0171 0.0431
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0348 0.635
Loa Loa (eye worm) hypothetical protein 0.0075 0.0348 0.2425
Brugia malayi DNA 3'-phosphatase family protein 0.0075 0.0348 0.2425
Brugia malayi Metabotropic glutamate receptor precursor. 0.0103 0.0507 0.3533
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0044 0.0176 0.0442
Schistosoma mansoni ferritin light chain 0.0018 0.0027 0.0066
Trichomonas vaginalis glucosylceramidase, putative 0.0269 0.1432 1
Schistosoma mansoni apoferritin-2 0.0018 0.0027 0.0066
Echinococcus multilocularis ryanodine receptor 44f 0.0073 0.0336 0.0497
Loa Loa (eye worm) hypothetical protein 0.0022 0.0051 0.0347
Schistosoma mansoni hypothetical protein 0.0017 0.0023 0.0055
Schistosoma mansoni polynucleotide kinase-3'-phosphatase 0.0075 0.0348 0.088
Trichomonas vaginalis glucosylceramidase, putative 0.0269 0.1432 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.063 0.4393
Leishmania major hypothetical protein, conserved 0.0075 0.035 1
Echinococcus granulosus GPCR family 2 0.0016 0.002 0.0048
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0298 0.0752
Echinococcus granulosus epidermal growth factor receptor 0.0044 0.0176 0.0442
Echinococcus granulosus cpg binding protein 0.0026 0.0076 0.0189
Mycobacterium ulcerans glutaminase 0.0236 0.1248 0.1224
Loa Loa (eye worm) hypothetical protein 0.0053 0.0224 0.1561
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0111 0.0548 1
Mycobacterium ulcerans lipoprotein LpqF 0.0049 0.0204 0.0177
Trichomonas vaginalis glutaminase, putative 0.0236 0.1248 0.8688
Echinococcus multilocularis GPCR, family 3, C terminal 0.0017 0.0023 0.0034
Echinococcus multilocularis GPCR, family 2 0.0016 0.002 0.003
Onchocerca volvulus 0.0021 0.0044 0.0237
Schistosoma mansoni tyrosine kinase 0.0044 0.0176 0.0442
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.002 0.003
Echinococcus granulosus insulin receptor 0.0097 0.0471 0.1191
Echinococcus multilocularis insulin receptor 0.0097 0.0471 0.0696
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0094 0.0452 0.3154
Echinococcus multilocularis ferritin 0.0018 0.0027 0.004
Trypanosoma cruzi polynucleotide kinase 3'-phosphatase, putative 0.0075 0.0348 0.635
Schistosoma mansoni ferritin 0.0018 0.0027 0.0066
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.002 0.0132
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0216 0.1504
Echinococcus granulosus stromal cell derived factor 2 0.0021 0.0044 0.0109
Toxoplasma gondii isocitrate dehydrogenase 0.0014 0.0005 0.0224
Loa Loa (eye worm) TK/EGFR protein kinase 0.0044 0.0176 0.1219
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0027 0.0077 0.0532
Loa Loa (eye worm) hypothetical protein 0.0035 0.0125 0.0869
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0216 0.1504
Echinococcus multilocularis epidermal growth factor receptor 0.0044 0.0176 0.0259

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 1.17 nM Dissociation constant of the compound was determined using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor ChEMBL. 11958992
Kd (binding) = 1.17 nM Dissociation constant of the compound was determined using IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor ChEMBL. 11958992
Relative affinity (binding) = 950 Affinity of the compound towards IP3-binding domain (IBD) of human Type 1 inositol 1,4,5-trisphosphate receptor was determined relative to compound 2 ChEMBL. 11958992

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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