Detailed information for compound 378844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1065.21 | Formula: C50H80N8O17
  • H donors: 15 H acceptors: 17 LogP: 0.46 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCC(CC(CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@@H](c1ccc(cc1)O)O)O)[C@@H](CC(=O)N)O)C)C
  • InChi: 1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31+,32+,33+,34-,35-,38+,39+,40+,41+,42-,43+,46-/m1/s1
  • InChiKey: DQXPFAADCTZLNL-HOEQUWOZSA-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
Schistosoma mansoni lamin 0.0031 0.0071 0.0056
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.0331 0.0316
Plasmodium vivax hypothetical protein, conserved 0.0077 0.0385 0.8469
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.0449 0.0435
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0385 0.5
Schistosoma mansoni hypothetical protein 0.0108 0.0599 0.0585
Echinococcus granulosus lamin 0.0031 0.0071 0.0056
Schistosoma mansoni tyrosine kinase 0.0788 0.5251 0.5244
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.0331 0.0284
Loa Loa (eye worm) histone deacetylase 0.0044 0.0161 0.0161
Schistosoma mansoni hypothetical protein 0.0192 0.1171 0.1158
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0449 0.1257
Brugia malayi Bromodomain containing protein 0.0086 0.045 0.0421
Loa Loa (eye worm) hypothetical protein 0.0169 0.1016 0.1016
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0164 0.098 0.098
Echinococcus multilocularis lamin dm0 0.0031 0.0071 0.0056
Leishmania major histone deacetylase, putative 0.0044 0.0161 0.3684
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0474 0.3101 0.3091
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0221 0.0192
Loa Loa (eye worm) hypothetical protein 0.0031 0.0071 0.0071
Brugia malayi PHD-finger family protein 0.0029 0.0057 0.0027
Loa Loa (eye worm) hypothetical protein 0.0077 0.0385 0.0385
Onchocerca volvulus Slit protein homolog 0.0164 0.098 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0071 0.0071
Brugia malayi follicle stimulating hormone receptor 0.1482 0.9994 0.9994
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0449 1
Mycobacterium ulcerans beta-lactamase 0.0077 0.0385 0.4584
Brugia malayi beta-lactamase family protein 0.0077 0.0385 0.0356
Schistosoma mansoni hypothetical protein 0.0144 0.0849 0.0835
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0068 0.033 0.0315
Echinococcus multilocularis survival motor neuron protein 1 0.0529 0.348 0.347
Echinococcus multilocularis insulin receptor 0.0474 0.3101 0.3091
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.0385 0.0371
Schistosoma mansoni thyroid hormone receptor 0.0156 0.0928 0.0915
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0221 0.0221
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0917 0.6129 0.6123
Brugia malayi Bromodomain containing protein 0.0044 0.0162 0.0132
Echinococcus granulosus epidermal growth factor receptor 0.1483 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0385 0.0385
Echinococcus granulosus epidermal growth factor receptor 0.0797 0.5309 0.5302
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.0331 0.0901
Leishmania major histone deacetylase, putative 0.0044 0.0161 0.3684
Loa Loa (eye worm) hypothetical protein 0.0047 0.0181 0.0181
Echinococcus multilocularis thyroid hormone receptor alpha 0.0156 0.0928 0.0915
Plasmodium vivax histone deacetylase, putative 0.0044 0.0161 0.312
Schistosoma mansoni tyrosine kinase 0.0797 0.5309 0.5302
Toxoplasma gondii histone deacetylase HDAC1 0.0044 0.0161 0.0392
Trypanosoma brucei histone deacetylase, putative 0.0044 0.0161 0.3684
Loa Loa (eye worm) hypothetical protein 0.0077 0.0385 0.0385
Echinococcus multilocularis epidermal growth factor receptor 0.0797 0.5309 0.5302
Mycobacterium ulcerans lipase LipD 0.0077 0.0385 0.4584
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0077 0.0385 0.0467
Echinococcus multilocularis neuropeptide s receptor 0.0518 0.3406 0.3396
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0077 0.0385 0.0467
Echinococcus multilocularis geminin 0.0192 0.1171 0.1158
Echinococcus multilocularis histone deacetylase 6 0.0044 0.0161 0.0146
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0385 0.0371
Echinococcus granulosus slit 2 protein 0.0164 0.098 0.0967
Echinococcus granulosus neuropeptide receptor A26 0.0518 0.3406 0.3396
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0193 0.0178
Schistosoma mansoni tyrosine kinase 0.0788 0.5251 0.5244
Toxoplasma gondii ABC1 family protein 0.0077 0.0385 0.1064
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0144 0.0849 0.0835
Loa Loa (eye worm) hypothetical protein 0.0049 0.0196 0.0196
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.003 0.0064 0.0803
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0038 0.0023
Brugia malayi Protein kinase domain containing protein 0.0474 0.3101 0.308
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0474 0.3101 0.3091
Schistosoma mansoni tyrosine kinase 0.0797 0.5309 0.5302
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.0331 0.0316
Loa Loa (eye worm) hypothetical protein 0.0053 0.0221 0.0221
Loa Loa (eye worm) hypothetical protein 0.0081 0.0416 0.0416
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0449 1
Echinococcus granulosus muscleblind protein 0.0169 0.1016 0.1003
Schistosoma mansoni thyroid hormone receptor 0.0156 0.0928 0.0915
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0385 0.5
Echinococcus granulosus histone deacetylase 6 0.0044 0.0161 0.0146
Echinococcus granulosus lamin dm0 0.0031 0.0071 0.0056
Echinococcus multilocularis lamin 0.0031 0.0071 0.0056
Onchocerca volvulus 0.0108 0.0599 0.5809
Trichomonas vaginalis esterase, putative 0.0077 0.0385 0.5
Plasmodium falciparum histone deacetylase, putative 0.0044 0.0161 0.312
Echinococcus granulosus histone deacetylase 6 0.0044 0.0161 0.0146
Loa Loa (eye worm) hypothetical protein 0.0048 0.0193 0.0193
Loa Loa (eye worm) hypothetical protein 0.0169 0.1016 0.1016
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.0385 0.0371
Echinococcus multilocularis histone deacetylase 6 0.0044 0.0161 0.0146
Brugia malayi Histone deacetylase family protein 0.0044 0.0161 0.0131
Loa Loa (eye worm) hypothetical protein 0.0044 0.0162 0.0162
Loa Loa (eye worm) hypothetical protein 0.0077 0.0385 0.0385
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0797 0.5309 0.5302
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0449 0.1257
Loa Loa (eye worm) hypothetical protein 0.003 0.0068 0.0068
Brugia malayi hypothetical protein 0.0529 0.348 0.346
Schistosoma mansoni intermediate filament proteins 0.0031 0.0071 0.0056
Trypanosoma brucei histone deacetylase 3 0.0044 0.0161 0.3684
Brugia malayi Probable ClpP-like protease 0.0086 0.0449 0.042
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0385 1
Echinococcus granulosus histone deacetylase 6 0.0044 0.0161 0.0146
Loa Loa (eye worm) hypothetical protein 0.0044 0.0161 0.0161
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0331 0.0316
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0385 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0792 0.5274 0.5267
Schistosoma mansoni bromodomain containing protein 0.0073 0.0358 0.0343
Mycobacterium tuberculosis Probable lipase LipE 0.0077 0.0385 0.0467
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0449 1
Onchocerca volvulus 0.0077 0.0385 0.3451
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0449 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.003 0.0064 0.0803
Mycobacterium ulcerans esterase/lipase LipP 0.0077 0.0385 0.4584
Brugia malayi Muscleblind-like protein 0.0169 0.1016 0.0989
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.0161 0.3684
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0144 0.0849 0.0835
Schistosoma mansoni histone deacetylase 4 5 0.0044 0.0161 0.0146
Onchocerca volvulus 0.0077 0.0385 0.3451
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.0385 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0056 0.0247 0.4744
Echinococcus multilocularis peptidase Clp (S14 family) 0.0056 0.0247 0.0232
Loa Loa (eye worm) hypothetical protein 0.0036 0.0107 0.0107
Onchocerca volvulus 0.0048 0.0193 0.1336
Echinococcus granulosus survival motor neuron protein 1 0.0529 0.348 0.347
Mycobacterium leprae conserved hypothetical protein 0.0077 0.0385 0.8335
Loa Loa (eye worm) hypothetical protein 0.0086 0.0449 0.0449
Mycobacterium tuberculosis Conserved protein 0.0077 0.0385 0.0467
Brugia malayi Immunoglobulin I-set domain containing protein 0.0164 0.098 0.0953
Leishmania major hypothetical protein, conserved 0.0077 0.0385 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0161 0.0161
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0489 0.3207 1
Echinococcus multilocularis histone deacetylase 6 0.0044 0.0161 0.0146
Echinococcus multilocularis 0.0459 0.3 0.2989
Brugia malayi intermediate filament protein 0.0031 0.0071 0.0041
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.0161 0.3684
Echinococcus granulosus microtubule associated protein 2 0.0792 0.5274 0.5267
Mycobacterium tuberculosis Conserved protein 0.0077 0.0385 0.0467
Echinococcus granulosus histone deacetylase 0.0044 0.0161 0.0146
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0038 0.0023
Plasmodium vivax histone deacetylase 2, putative 0.0044 0.0161 0.312
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.0449 0.0435
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0449 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0068 0.033 0.0315
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0041 0.0143 0.0128
Echinococcus multilocularis epidermal growth factor receptor 0.1483 1 1
Echinococcus granulosus neuropeptide s receptor 0.0518 0.3406 0.3396
Loa Loa (eye worm) TK/EGFR protein kinase 0.1483 1 1
Echinococcus granulosus intermediate filament protein 0.0031 0.0071 0.0056
Schistosoma mansoni tyrosine kinase 0.1483 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0331 0.0316
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.0331 0.8469
Loa Loa (eye worm) follicle stimulating hormone receptor 0.1482 0.9994 0.9994
Echinococcus multilocularis muscleblind protein 0.0169 0.1016 0.1003
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0077 0.0385 0.4584
Echinococcus granulosus peptidase Clp S14 family 0.0056 0.0247 0.0232
Echinococcus multilocularis neuropeptide receptor A26 0.0518 0.3406 0.3396
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0077 0.0385 0.0467
Echinococcus multilocularis tumor protein p63 0.0331 0.2125 0.2113
Mycobacterium tuberculosis Probable hydrolase 0.0077 0.0385 0.0467
Schistosoma mansoni histone deacetylase 4 5 0.0044 0.0161 0.0146
Loa Loa (eye worm) hypothetical protein 0.0529 0.348 0.348
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.0385 0.5
Trypanosoma brucei histone deacetylase 4 0.0044 0.0161 0.3684
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0221 0.0192
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.0385 0.0371
Schistosoma mansoni hypothetical protein 0.0024 0.0023 0.0008
Echinococcus multilocularis slit 2 protein 0.0164 0.098 0.0967
Schistosoma mansoni tyrosine kinase 0.0788 0.5251 0.5244
Schistosoma mansoni hypothetical protein 0.0036 0.0107 0.0093
Echinococcus multilocularis histone deacetylase 7 0.0044 0.0161 0.0146
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.0385 0.0385
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0107 0.0077
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0041 0.0143 0.0128
Schistosoma mansoni histone deacetylase hda2 0.0044 0.0161 0.0146
Echinococcus multilocularis histone deacetylase 0.0044 0.0161 0.0146
Onchocerca volvulus 0.0164 0.098 0.9992
Loa Loa (eye worm) TK/INSR protein kinase 0.0474 0.3101 0.3101
Echinococcus multilocularis microtubule associated protein 2 0.0792 0.5274 0.5267
Brugia malayi beta-lactamase 0.0077 0.0385 0.0356
Schistosoma mansoni tyrosine kinase 0.0474 0.3101 0.3091
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0108 0.0599 0.0571
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.0385 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.0449 0.5
Brugia malayi Histone deacetylase family protein 0.0044 0.0161 0.0131
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0071 0.0071
Brugia malayi EGF-like domain containing protein 0.0164 0.098 0.0953
Schistosoma mansoni hypothetical protein 0.0192 0.1171 0.1158
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.0385 0.0356
Plasmodium falciparum histone deacetylase 2 0.0044 0.0161 0.312
Loa Loa (eye worm) hypothetical protein 0.0025 0.003 0.003
Onchocerca volvulus 0.0077 0.0385 0.3451
Mycobacterium tuberculosis Conserved protein 0.0077 0.0385 0.0467
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0038 0.0023
Echinococcus multilocularis musashi 0.0031 0.0071 0.0056
Echinococcus granulosus insulin receptor 0.0474 0.3101 0.3091
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.0161 0.3684
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.0449 0.0435
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.0385 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0512 0.3364 1
Schistosoma mansoni tyrosine kinase 0.0474 0.3101 0.3091
Loa Loa (eye worm) beta-lactamase 0.0077 0.0385 0.0385
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.0449 1
Mycobacterium leprae Probable lipase LipE 0.0077 0.0385 0.8335
Mycobacterium tuberculosis Probable esterase LipL 0.0077 0.0385 0.0467
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0023 0.0023
Schistosoma mansoni survival motor neuron protein 0.0108 0.0599 0.0585
Schistosoma mansoni lamin 0.0031 0.0071 0.0056
Toxoplasma gondii hypothetical protein 0.003 0.0064 0.0101
Mycobacterium tuberculosis Probable lipase LipD 0.0077 0.0385 0.0467
Mycobacterium ulcerans hypothetical protein 0.0077 0.0385 0.4584
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0449 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0044 0.0161 0.0161
Echinococcus multilocularis muscleblind protein 1 0.0169 0.1016 0.1003
Loa Loa (eye worm) hypothetical protein 0.0077 0.0385 0.0385
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.0449 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0385 0.0385
Echinococcus granulosus geminin 0.0192 0.1171 0.1158
Loa Loa (eye worm) hypothetical protein 0.0164 0.098 0.098
Echinococcus granulosus histone deacetylase 7 0.0044 0.0161 0.0146
Echinococcus granulosus tumor protein p63 0.0331 0.2125 0.2113
Brugia malayi beta-lactamase family protein 0.0077 0.0385 0.0356
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0071 0.0041

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5 uM The compound was tested for inhibition of 1,3-beta-glucan synthesis in a preparation containing membranes from Candida albicans (MY1208) ChEMBL. No reference
IC50 (functional) = 5 uM The compound was tested for inhibition of 1,3-beta-glucan synthesis in a preparation containing membranes from Candida albicans (MY1208) ChEMBL. No reference
MED99.9 (functional) > 6 mg kg-1 Minimum effective dose of the compound required for 99.9% reduction of viable CFUs recoverable from mouse kidneys compared with sham-treated controls. ChEMBL. No reference
MED99.9 (functional) > 6 mg kg-1 Minimum effective dose of the compound required for 99.9% reduction of viable CFUs recoverable from mouse kidneys compared with sham-treated controls. ChEMBL. No reference
MFC (functional) = 8 ug ml-1 The compound was tested for its antifungal activity against Candida albicans (MY1055) ChEMBL. No reference
MFC (functional) = 8 ug ml-1 The compound was tested for its antifungal activity against Candida albicans (MY1055) ChEMBL. No reference
MFC (functional) = 64 ug ml-1 The compound was tested for its antifungal activity against Candida tropicalis (MY1012) ChEMBL. No reference
MFC (functional) > 128 ug ml-1 The compound was tested for its antifungal activity against Candida parapsilosis (MY1010) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23

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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