Detailed information for compound 1023422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1437.51 | Formula: C77H94BrN7O15
  • H donors: 4 H acceptors: 9 LogP: 9.31 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OCc1ccccc1)CC(=O)OCc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C[N+]12CCc3c4ccccc4[nH]c3[C@@](C[C@H](C2)C=C(C1)CC)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)C.[Br-]
  • InChi: 1S/C77H93N7O15.BrH/c1-10-47(4)64(67(89)79-58(68(90)98-46-51-25-17-14-18-26-51)39-63(87)97-45-50-23-15-13-16-24-50)80-66(88)59-29-21-34-83(59)62(86)44-84-36-30-54-53-27-19-20-28-57(53)78-65(54)76(72(91)95-8,41-52(43-84)37-49(11-2)42-84)56-38-55-60(40-61(56)94-7)81(6)70-75(55)32-35-82-33-22-31-74(12-3,69(75)82)71(99-48(5)85)77(70,93)73(92)96-9;/h13-20,22-28,31,37-38,40,47,52,58-59,64,69-71,78,93H,10-12,21,29-30,32-36,39,41-46H2,1-9H3,(H-,79,80,88,89);1H/t47-,52+,58-,59-,64-,69-,70+,71+,74+,75+,76-,77-,84?;/m0./s1
  • InChiKey: RVOSZLAKWJBQGS-CHAXLWIOSA-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
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0584 0.0546
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0114 0.0828
Brugia malayi TAR-binding protein 0.0125 0.254 0.4668
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0584 0.6176
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0828
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0041 0.0075
Schistosoma mansoni survival motor neuron protein 0.0051 0.0859 0.2283
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0584 0.6176
Loa Loa (eye worm) hypothetical protein 0.0147 0.3045 0.5563
Schistosoma mansoni tar DNA-binding protein 0.0125 0.254 0.6969
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0584 0.2094
Brugia malayi Inositol-1 0.0039 0.0584 0.1074
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0019 0.0114 0.0281
Schistosoma mansoni hypothetical protein 0.0034 0.0454 0.1152
Loa Loa (eye worm) inositol-1 0.0039 0.0584 0.1007
Echinococcus multilocularis GPCR, family 2 0.0034 0.0454 0.0765
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.254 0.4627
Plasmodium falciparum glutathione reductase 0.0019 0.0114 0.0828
Schistosoma mansoni tar DNA-binding protein 0.0125 0.254 0.6969
Brugia malayi Thioredoxin reductase 0.0054 0.0921 0.1693
Mycobacterium tuberculosis Probable oxidoreductase 0.0137 0.2819 1
Brugia malayi hypothetical protein 0.0252 0.5441 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0123 0.2504 0.8649
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0019 0.0114 0.0828
Schistosoma mansoni hypothetical protein 0.0034 0.0454 0.1152
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0019 0.0114 0.0828
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.2113 0.3884
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0859 0.1579
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0137 0.2819 1
Loa Loa (eye worm) glutathione reductase 0.0054 0.0921 0.163
Onchocerca volvulus 0.0051 0.0859 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0281
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0454 0.0834
Entamoeba histolytica hypothetical protein 0.0077 0.1437 1
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.0921 1
Treponema pallidum NADH oxidase 0.0019 0.0114 0.5
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0019 0.0114 0.0828
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0584 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0454 0.0765
Schistosoma mansoni hypothetical protein 0.0051 0.0859 0.2283
Schistosoma mansoni hypothetical protein 0.0077 0.1437 0.3894
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0019 0.0114 0.0828
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0019 0.0114 0.5
Echinococcus multilocularis tar DNA binding protein 0.0125 0.254 0.4627
Schistosoma mansoni tar DNA-binding protein 0.0125 0.254 0.6969
Brugia malayi glutathione reductase 0.0054 0.0921 0.1693
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0123 0.2504 0.8868
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0019 0.0114 0.0209
Loa Loa (eye worm) hypothetical protein 0.0147 0.3045 0.5563
Echinococcus granulosus thioredoxin glutathione reductase 0.0054 0.0921 0.0884
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.2113 0.3838
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0019 0.0114 0.0281
Mycobacterium tuberculosis Probable reductase 0.0123 0.2504 0.8868
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0584 0.1865
Schistosoma mansoni inositol monophosphatase 0.0039 0.0584 0.1516
Loa Loa (eye worm) hypothetical protein 0.0073 0.1345 0.2415
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0114 0.0828
Schistosoma mansoni hypothetical protein 0.0073 0.1345 0.3638
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0828
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0129 0.2638 0.2608
Schistosoma mansoni hypothetical protein 0.0034 0.0454 0.1152
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0828
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0454 0.0415
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0019 0.0114 0.0203
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.254 0.4668
Mycobacterium ulcerans aldehyde dehydrogenase 0.0129 0.2638 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0454 0.0415
Entamoeba histolytica hypothetical protein 0.0077 0.1437 1
Echinococcus multilocularis muscleblind protein 0.0147 0.3045 0.5563
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0584 0.2094
Schistosoma mansoni hypothetical protein 0.0034 0.0454 0.1152
Brugia malayi RNA binding protein 0.0125 0.254 0.4668
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0019 0.0114 0.0135
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0019 0.0114 0.0828
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.049 0.1618
Loa Loa (eye worm) thioredoxin reductase 0.0054 0.0921 0.163
Plasmodium vivax thioredoxin reductase, putative 0.0054 0.0921 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0054 0.0921 0.3169
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0123 0.2504 0.8868
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0584 0.6176
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0019 0.0114 0.0828
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0019 0.0114 0.0073
Loa Loa (eye worm) hypothetical protein 0.0106 0.2113 0.3838
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.1345 0.2472
Echinococcus multilocularis muscleblind protein 1 0.0147 0.3045 0.5563
Echinococcus granulosus tar DNA binding protein 0.0125 0.254 0.2509
Schistosoma mansoni tar DNA-binding protein 0.0125 0.254 0.6969
Leishmania major trypanothione reductase 0.0054 0.0921 0.339
Echinococcus multilocularis survival motor neuron protein 1 0.0252 0.5441 1
Loa Loa (eye worm) RNA binding protein 0.0125 0.254 0.4627
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0123 0.2504 0.8868
Mycobacterium ulcerans aldehyde dehydrogenase 0.0129 0.2638 1
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.1437 0.3894
Loa Loa (eye worm) hypothetical protein 0.0034 0.0454 0.0765
Entamoeba histolytica hypothetical protein 0.0077 0.1437 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0019 0.0114 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0584 1
Plasmodium vivax glutathione reductase, putative 0.0054 0.0921 1
Echinococcus granulosus survival motor neuron protein 1 0.0252 0.5441 0.5422
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0019 0.0114 0.0262
Brugia malayi isocitrate dehydrogenase 0.0016 0.0041 0.0075
Echinococcus granulosus muscleblind protein 0.0147 0.3045 0.3016
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0454 0.0765
Brugia malayi hypothetical protein 0.0077 0.1437 0.2641
Mycobacterium tuberculosis Probable dehydrogenase 0.0123 0.2504 0.8868
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0828
Toxoplasma gondii aldehyde dehydrogenase 0.0129 0.2638 1
Plasmodium falciparum glutathione reductase 0.0054 0.0921 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0454 0.0834
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0828
Entamoeba histolytica hypothetical protein 0.0077 0.1437 1
Loa Loa (eye worm) TAR-binding protein 0.0125 0.254 0.4627
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0137 0.2819 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0281
Mycobacterium ulcerans aldehyde dehydrogenase 0.0129 0.2638 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.2113 0.3884
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0123 0.2504 0.8868
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0584 0.1007
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.1437 0.2585
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0454 0.0765
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0019 0.0114 0.0828
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0019 0.0114 0.0281
Schistosoma mansoni tar DNA-binding protein 0.0125 0.254 0.6969
Loa Loa (eye worm) hypothetical protein 0.0252 0.5441 1
Schistosoma mansoni aldehyde dehydrogenase 0.0129 0.2638 0.7243
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0019 0.0114 0.0828
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0137 0.2819 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0129 0.2638 0.4809
Plasmodium falciparum thioredoxin reductase 0.0054 0.0921 1
Toxoplasma gondii NADPH-glutathione reductase 0.0019 0.0114 0.0281
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.1437 0.1402
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0019 0.0114 0.0828
Trypanosoma brucei trypanothione reductase 0.0054 0.0921 1
Brugia malayi Muscleblind-like protein 0.0147 0.3045 0.5596
Echinococcus multilocularis thioredoxin glutathione reductase 0.0054 0.0921 0.163
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0129 0.2638 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0584 0.1516
Trypanosoma cruzi trypanothione reductase, putative 0.0019 0.0114 0.0828
Schistosoma mansoni aldehyde dehydrogenase 0.0129 0.2638 0.7243
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0584 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0129 0.2638 0.9348
Plasmodium falciparum thioredoxin reductase 0.0019 0.0114 0.0828
Echinococcus granulosus GPCR family 2 0.0034 0.0454 0.0415
Toxoplasma gondii thioredoxin reductase 0.0054 0.0921 0.339
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0584 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of beta tubulin nucleotide site assessed as inhibition of displacement of cold GDP by [alpha32P]GTP by rapid filtration technique relative to phomopsin A ChEMBL. 19072542
Activity (binding) Inhibition of beta tubulin nucleotide site assessed as inhibition of displacement of cold GDP by [alpha32P]GTP at 20 uM by rapid filtration technique ChEMBL. 19072542
Activity (binding) Inhibition of beta tubulin nucleotide site assessed as inhibition of displacement of cold GDP by [alpha32P]GTP at 40 uM by rapid filtration technique ChEMBL. 19072542
Activity (binding) = 55 % Inhibition of beta tubulin nucleotide site assessed as displacement of cold GDP by [alpha32P]GTP at 100 uM by rapid filtration technique ChEMBL. 19072542
IC50 (functional) = 0.7 uM Cytotoxicity against human KB cells after 72 hrs ChEMBL. 19072542

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19072542

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.

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