Detailed information for compound 1493690

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-BESVIBNGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 11.6 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.