Detailed information for compound 1493691

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.616 | Formula: C29H33N7O5
  • H donors: 3 H acceptors: 7 LogP: 0.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1n1nnc(c1)C1CN2CCC1C[C@@H]2[C@H](c1ccnc2c1cccc2)O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C29H33N7O5/c1-16-12-35(29(40)31-28(16)39)26-11-23(25(15-37)41-26)36-14-22(32-33-36)20-13-34-9-7-17(20)10-24(34)27(38)19-6-8-30-21-5-3-2-4-18(19)21/h2-6,8,12,14,17,20,23-27,37-38H,7,9-11,13,15H2,1H3,(H,31,39,40)/t17?,20?,23-,24+,25+,26+,27-/m0/s1
  • InChiKey: PGTJNHRSPQWEFA-ADKZYXHASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Giardia lamblia TCP-1 chaperonin subunit beta 0.0024 0.0269 0.1585
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.0097 0.0005
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.2134 0.2117
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0748 0.1167
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0078 0.1509 0.1466
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0269 0.0277
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0094 0.0012
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0251 0.5452 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0439 0.9727 1
Echinococcus granulosus neuropeptide receptor A26 0.045 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1222 0.1391
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0097 0.0036
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0142 0.2963 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0097 0.0009
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0009
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0251 0.5452 0.556
Schistosoma mansoni hypothetical protein 0.0171 0.3619 0.4317
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1222 0.1256
Brugia malayi Thioredoxin reductase 0.0046 0.0785 0.0807
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.1186 1
Brugia malayi glutathione reductase 0.0046 0.0785 0.0807
Plasmodium falciparum glutathione reductase 0.0046 0.0785 0.1289
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0097 0.0015
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0094 0.0021
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0005
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.2402 0.1087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0748 0.0812
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0005
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0097 0.0018
Echinococcus granulosus geminin 0.0171 0.3619 0.3566
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0142 0.2963 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.0785 0.1289
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0009
Loa Loa (eye worm) glutathione reductase 0.0046 0.0785 0.1233
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.2402 0.2396
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0097 0.0036
Echinococcus multilocularis neuropeptide s receptor 0.045 1 1
Treponema pallidum pyruvate oxidoreductase 0.0064 0.1186 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0439 0.9727 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0094 0.0097
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.0097 0.0005
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0064 0.1186 0.1133
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.2134 0.0761
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0009
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.0097 0.0005
Schistosoma mansoni acetolactate synthase 0.0375 0.8273 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0839 0.0862
Echinococcus multilocularis geminin 0.0171 0.3619 0.3566
Plasmodium vivax glutathione reductase, putative 0.0046 0.0785 0.1289
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0016 0.0097 0.0005
Toxoplasma gondii t-complex protein beta subunit 0.0024 0.0269 0.2536
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0748 0.0812
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1222 0.1391
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0142 0.2963 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.2402 0.2396
Trypanosoma brucei trypanothione reductase 0.0046 0.0785 0.2408
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.1186 1
Brugia malayi Cytochrome P450 family protein 0.0048 0.0815 0.0838
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0064 0.1186 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0839 0.1327
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0748 0.0769
Mycobacterium ulcerans acetolactate synthase 0.0251 0.5452 0.556
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.2134 0.2117
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1222 0.1391
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0094 0.0012
Loa Loa (eye worm) ILVBL protein 0.0266 0.5784 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0785 0.1289
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0064 0.1186 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0748 0.0671
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0097 0.01
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0082 0.0084
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0142 0.2963 0.5354
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.1186 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0251 0.5461 0.9434
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0785 0.0709
Echinococcus granulosus tar DNA binding protein 0.0065 0.1222 0.1149
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0439 0.9727 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0142 0.2963 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0097 0.0015
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0024 0.0269 0.0189
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0094 0.0012
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0748 0.0671
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0269 0.0229
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0839 0.0862
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0489 0.0502
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0097 0.0009
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0439 0.9727 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0016 0.0097 0.0003
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0097 0.0009
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0785 0.0709
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0009
Plasmodium falciparum thioredoxin reductase 0.0016 0.0097 0.0005
Leishmania major trypanothione reductase 0.0046 0.0785 0.1289
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0024 0.0269 0.1585
Loa Loa (eye worm) hypothetical protein 0.0049 0.0839 0.1327
Schistosoma mansoni hypothetical protein 0.0033 0.0489 0.0496
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0094 0.0012
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1222 0.1391
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0016 0.0097 0.0005
Plasmodium falciparum glutathione reductase 0.0016 0.0097 0.0005
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0064 0.1186 0.1131
Brugia malayi N-terminal motif family protein 0.0176 0.3741 0.3845
Plasmodium falciparum acyl-CoA synthetase 0.0251 0.5452 1
Mycobacterium ulcerans hypothetical protein 0.0142 0.2963 0.2976
Trichomonas vaginalis chaperonin, putative 0.0024 0.0269 0.1585
Schistosoma mansoni acetolactate synthase 0.0375 0.8273 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0094 0.0097
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0024 0.0269 0.0189
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0188 0.4007 0.4062
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0439 0.9727 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0748 0.0671
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.1186 1
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0024 0.0269 0.0611
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0439 0.9727 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0009
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1222 0.1998
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.1186 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.2134 0.2117
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0251 0.5452 0.556
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0097 0.5
Mycobacterium tuberculosis Probable reductase 0.0105 0.2134 0.2117
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0785 0.0717
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0815 0.1285
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0269 0.0229
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.3741 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.3619 0.4317
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0269 0.0229
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.2134 0.2117
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0748 0.0671
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1222 0.1149
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.2402 0.2396
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0785 0.1233
Plasmodium vivax acyl-CoA synthetase, putative 0.0251 0.5452 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0097 0.0009
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0024 0.0269 0.0611
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1222 0.1998
Plasmodium falciparum T-complex protein 1 subunit beta 0.0024 0.0269 0.0327
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0097 0.5
Loa Loa (eye worm) RNA binding protein 0.0065 0.1222 0.1998
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0094 0.0012
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0094 0.0012
Leishmania major T-complex protein 1, beta subunit, putative 0.0024 0.0269 0.0327
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.1186 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.0097 0.0005
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0097 0.0009
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0097 0.0009
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0024 0.0269 0.0327
Brugia malayi RNA binding protein 0.0065 0.1222 0.1256
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0097 0.0009
Loa Loa (eye worm) T-complex protein 1 0.0024 0.0269 0.0328
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0097 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.2134 0.2117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0748 0.0812
Mycobacterium ulcerans hypothetical protein 0.0439 0.9727 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0439 0.9727 1
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0269 0.0277
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1222 0.1391
Toxoplasma gondii thioredoxin reductase 0.0046 0.0785 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0489 0.0713
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0785 0.2408
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0097 0.0009
Loa Loa (eye worm) hypothetical protein 0.0176 0.3741 0.6416
Echinococcus multilocularis neuropeptide receptor A26 0.045 1 1
Brugia malayi TAR-binding protein 0.0065 0.1222 0.1256
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0094 0.0015
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0082 0.0084

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 21 ug ml-1 Cytotoxicity against human KB cells assessed as inhibition of protein biosynthesis ChEMBL. 21194944

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

No literature references available for this target.

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