Detailed information for compound 376040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1299.59 | Formula: C52H90N20O13S3
  • H donors: 19 H acceptors: 13 LogP: -5.53 Rotable bonds: 52
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CS)C(C)C)CS)C(C)C)CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CS)CC(=O)N
  • InChi: 1S/C52H90N20O13S3/c1-25(2)39(49(84)70-36(24-88)48(83)72-40(26(3)4)50(85)69-35(23-87)46(81)65-30(41(56)76)10-7-17-61-51(57)58)71-45(80)32(11-8-18-62-52(59)60)66-44(79)31(9-5-6-16-53)64-38(75)21-63-43(78)33(20-37(55)74)67-47(82)34(22-86)68-42(77)29(54)19-27-12-14-28(73)15-13-27/h12-15,25-26,29-36,39-40,73,86-88H,5-11,16-24,53-54H2,1-4H3,(H2,55,74)(H2,56,76)(H,63,78)(H,64,75)(H,65,81)(H,66,79)(H,67,82)(H,68,77)(H,69,85)(H,70,84)(H,71,80)(H,72,83)(H4,57,58,61)(H4,59,60,62)/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-/m0/s1
  • InChiKey: XQVBLENYHQYYRF-ZRUUCOTKSA-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
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0272 0.2755 1
Echinococcus multilocularis cpg binding protein 0.003 0.0241 0.024
Echinococcus granulosus beta LACTamase domain containing family member 0.002 0.0136 0.0325
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0172 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0172 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.002 0.0136 0.0325
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0172 0.0556
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.011 0.5
Onchocerca volvulus 0.002 0.0136 0.3736
Entamoeba histolytica hypothetical protein 0.0036 0.0299 0.0491
Loa Loa (eye worm) hypothetical protein 0.0287 0.2912 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0172 0.0556
Echinococcus multilocularis protein patched 0.0042 0.0364 0.0363
Schistosoma mansoni hypothetical protein 0.0018 0.011 0.0263
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.049 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0026 0.0193 0.0461
Loa Loa (eye worm) hypothetical protein 0.0015 0.0084 0.0288
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.011 0.0109
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0272 0.2755 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.002 0.0136 0.0431
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0157 0.1562 0.1561
Brugia malayi Muscleblind-like protein 0.0287 0.2912 1
Echinococcus multilocularis lamin dm0 0.0015 0.0084 0.0083
Echinococcus granulosus lamin dm0 0.0015 0.0084 0.0199
Mycobacterium ulcerans lipase LipD 0.002 0.0136 0.4167
Mycobacterium tuberculosis Probable esterase LipL 0.002 0.0136 0.0308
Schistosoma mansoni cpg binding protein 0.003 0.0241 0.0578
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0007 0.0003 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0506 0.1706
Echinococcus multilocularis muscleblind protein 1 0.0287 0.2912 0.2912
Echinococcus granulosus geminin 0.0102 0.0992 0.2386
Onchocerca volvulus 0.002 0.0136 0.3736
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0557 0.1338
Loa Loa (eye worm) hypothetical protein 0.0015 0.0081 0.0278
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.011 0.0263
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0364 0.087
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0299 0.0718
Schistosoma mansoni lamin 0.0015 0.0084 0.0199
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0172 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0506 0.1706
Brugia malayi Probable ATP-dependent helicase DHX35 0.0038 0.032 0.1066
Loa Loa (eye worm) hypothetical protein 0.0038 0.0323 0.1109
Echinococcus granulosus dnaJ subfamily B 0.0407 0.4156 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0172 0.0592
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0157 0.1562 0.3757
Echinococcus granulosus tar DNA binding protein 0.0035 0.0295 0.0707
Echinococcus multilocularis expressed conserved protein 0.0092 0.0883 0.0882
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0157 0.1562 0.5346
Echinococcus granulosus lamin 0.0015 0.0084 0.0199
Entamoeba histolytica hypothetical protein 0.0036 0.0299 0.0491
Loa Loa (eye worm) hypothetical protein 0.0018 0.011 0.0379
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0026 0.0193 0.0461
Echinococcus multilocularis beta LACTamase domain containing family member 0.002 0.0136 0.0135
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0224 0.077
Brugia malayi beta-lactamase family protein 0.002 0.0136 0.0431
Loa Loa (eye worm) beta-lactamase 0.002 0.0136 0.0468
Mycobacterium tuberculosis Probable lipase LipD 0.002 0.0136 0.0308
Schistosoma mansoni lamin 0.0015 0.0084 0.0199
Loa Loa (eye worm) hypothetical protein 0.0038 0.032 0.11
Echinococcus multilocularis geminin 0.0102 0.0992 0.0991
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.0945 0.2272
Loa Loa (eye worm) hypothetical protein 0.0018 0.011 0.0379
Entamoeba histolytica hypothetical protein 0.0036 0.0299 0.0491
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.002 0.0136 0.4167
Loa Loa (eye worm) DEAH box polypeptide 35 0.0038 0.032 0.11
Schistosoma mansoni hypothetical protein 0.0407 0.4156 1
Schistosoma mansoni tar DNA-binding protein 0.0035 0.0295 0.0707
Loa Loa (eye worm) RNA binding protein 0.0035 0.0295 0.1013
Mycobacterium tuberculosis Probable conserved lipoprotein 0.002 0.0136 0.0308
Echinococcus multilocularis dnaJ subfamily B 0.0407 0.4156 0.4155
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0026 0.0193 0.0192
Mycobacterium ulcerans hypothetical protein 0.002 0.0136 0.4167
Loa Loa (eye worm) hypothetical protein 0.0051 0.0462 0.1588
Loa Loa (eye worm) hypothetical protein 0.0287 0.2912 1
Echinococcus multilocularis microtubule associated protein 2 0.0385 0.3933 0.3932
Schistosoma mansoni hypothetical protein 0.0041 0.0348 0.0836
Mycobacterium tuberculosis Conserved protein 0.002 0.0136 0.0308
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0026 0.0193 0.0662
Schistosoma mansoni tar DNA-binding protein 0.0035 0.0295 0.0707
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0323 0.1074
Mycobacterium tuberculosis Probable lipase LipE 0.002 0.0136 0.0308
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.011 0.0342
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0172 1
Entamoeba histolytica hypothetical protein, conserved 0.0272 0.2755 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0026 0.0193 0.0461
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0099 0.0961 0.231
Schistosoma mansoni hypothetical protein 0.0102 0.0992 0.2386
Loa Loa (eye worm) hypothetical protein 0.0098 0.0945 0.3245
Schistosoma mansoni cpg binding protein 0.0029 0.0224 0.0537
Loa Loa (eye worm) hypothetical protein 0.002 0.0136 0.0468
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0272 0.2755 0.6629
Echinococcus multilocularis musashi 0.0015 0.0084 0.0083
Loa Loa (eye worm) hypothetical protein 0.0042 0.0364 0.125
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0157 0.1562 0.3757
Brugia malayi hypothetical protein 0.0036 0.0299 0.0993
Schistosoma mansoni hypothetical protein 0.0272 0.2755 0.6629
Loa Loa (eye worm) hypothetical protein 0.002 0.0136 0.0468
Brugia malayi RNA binding protein 0.0035 0.0295 0.0978
Loa Loa (eye worm) hypothetical protein 0.0007 0.0003 0.001
Loa Loa (eye worm) hypothetical protein 0.0018 0.011 0.0379
Mycobacterium tuberculosis Conserved protein 0.002 0.0136 0.0308
Echinococcus granulosus microtubule associated protein 2 0.0385 0.3933 0.9462
Brugia malayi beta-lactamase 0.002 0.0136 0.0431
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.002 0.0136 0.0325
Echinococcus multilocularis lamin 0.0015 0.0084 0.0083
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.1382 0.3323
Schistosoma mansoni tar DNA-binding protein 0.0035 0.0295 0.0707
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0172 0.0138
Loa Loa (eye worm) hypothetical protein 0.002 0.0136 0.0468
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0026 0.0193 0.0626
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0026 0.0193 0.0461
Schistosoma mansoni hypothetical protein 0.0018 0.011 0.0263
Loa Loa (eye worm) hypothetical protein 0.002 0.0136 0.0468
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0007 0.0003 0.0004
Echinococcus multilocularis GPCR, family 2 0.0018 0.011 0.0109
Mycobacterium ulcerans beta-lactamase 0.002 0.0136 0.4167
Brugia malayi intermediate filament protein 0.0015 0.0084 0.025
Echinococcus multilocularis muscleblind protein 0.0287 0.2912 0.2912
Schistosoma mansoni cpg binding protein 0.003 0.0241 0.0578
Loa Loa (eye worm) hypothetical protein 0.0024 0.0172 0.0592
Loa Loa (eye worm) hypothetical protein 0.0018 0.011 0.0379
Brugia malayi CHE-14 protein 0.0042 0.0364 0.1217
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0018 0.0024
Brugia malayi TAR-binding protein 0.0035 0.0295 0.0978
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.1382 0.1381
Onchocerca volvulus 0.002 0.0136 0.3736
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0035 0.0295 0.1013
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0172 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0026 0.0193 0.0461
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.011 0.5
Brugia malayi beta-lactamase family protein 0.002 0.0136 0.0431
Brugia malayi CXXC zinc finger family protein 0.0029 0.0224 0.0734
Loa Loa (eye worm) intermediate filament protein 0.0015 0.0084 0.0288
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0506 0.1737
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0128 0.1262 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0272 0.2755 1
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0364 0.0874
Schistosoma mansoni hypothetical protein 0.0036 0.0299 0.0718
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.0945 0.3219
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0019 0.0018
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0272 0.2755 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0506 0.1737
Onchocerca volvulus 0.0024 0.0172 0.631
Echinococcus multilocularis protein dispatched 1 0.0048 0.0426 0.0425
Mycobacterium ulcerans esterase/lipase LipP 0.002 0.0136 0.4167
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0172 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0008 0.0011 0.0038
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0272 0.2755 1
Schistosoma mansoni hypothetical protein 0.0038 0.0323 0.0775
Schistosoma mansoni tar DNA-binding protein 0.0035 0.0295 0.0707
Schistosoma mansoni tar DNA-binding protein 0.0035 0.0295 0.0707
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0157 0.1562 0.5364
Echinococcus granulosus cpg binding protein 0.003 0.0241 0.0578
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.002 0.0136 0.0468
Mycobacterium ulcerans hypothetical protein 0.0024 0.0172 1
Brugia malayi RNA recognition motif domain containing protein 0.0035 0.0295 0.0978
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.011 0.0086
Brugia malayi Intermediate filament tail domain containing protein 0.0015 0.0084 0.025
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0015 0.0084 0.0288
Giardia lamblia Rrm3p helicase 0.0272 0.2755 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0019 0.0044
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0026 0.0193 0.0192
Loa Loa (eye worm) TAR-binding protein 0.0035 0.0295 0.1013
Schistosoma mansoni hypothetical protein 0.0102 0.0992 0.2386
Schistosoma mansoni intermediate filament proteins 0.0015 0.0084 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0272 0.2755 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0172 0.0619
Schistosoma mansoni hypothetical protein 0.0041 0.0348 0.0836
Loa Loa (eye worm) hypothetical protein 0.0024 0.0172 0.0592
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0272 0.2755 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0136 0.0468
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0364 0.0363
Loa Loa (eye worm) hypothetical protein 0.0018 0.011 0.0379
Echinococcus granulosus GPCR family 2 0.0018 0.011 0.0263
Mycobacterium tuberculosis Probable hydrolase 0.002 0.0136 0.0308
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0364 0.125
Plasmodium vivax hypothetical protein, conserved 0.002 0.0136 1
Schistosoma mansoni hypothetical protein 0.0041 0.0348 0.0836
Loa Loa (eye worm) hypothetical protein 0.0018 0.011 0.0379
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0364 0.0874
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0172 0.0556
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0299 0.0718
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0272 0.2755 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0019 0.0066
Echinococcus granulosus intermediate filament protein 0.0015 0.0084 0.0199
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0172 1
Echinococcus granulosus expressed conserved protein 0.0092 0.0883 0.2124
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.002 0.0136 0.0308
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0172 0.0619
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.011 0.0109
Mycobacterium tuberculosis Conserved protein 0.002 0.0136 0.0308
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0172 1
Schistosoma mansoni hypothetical protein 0.0018 0.011 0.0263
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0172 0.0138
Schistosoma mansoni hypothetical protein 0.0041 0.0348 0.0836
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.0945 0.2992
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0299 0.0298
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.0945 0.0944
Schistosoma mansoni hypothetical protein 0.0018 0.011 0.0263
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0172 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0272 0.2755 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.011 0.0263
Onchocerca volvulus 0.0029 0.0224 1
Brugia malayi Latrophilin receptor protein 2 0.0018 0.011 0.0342
Echinococcus granulosus muscleblind protein 0.0287 0.2912 0.7007
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.011 0.0379
Echinococcus multilocularis tar DNA binding protein 0.0035 0.0295 0.0294
Loa Loa (eye worm) hypothetical protein 0.002 0.0136 0.0468
Entamoeba histolytica hypothetical protein 0.0036 0.0299 0.0491
Schistosoma mansoni patched 1 0.0042 0.0364 0.0874
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0272 0.2755 0.2755
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.002 0.0136 0.0308
Schistosoma mansoni microtubule-associated protein tau 0.0385 0.3933 0.9462
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0172 0.0138

Activities

Activity type Activity value Assay description Source Reference
HD50 (functional) > 100 ug ml-1 Concentration of the compound required for half-maximal lysis of mouse erythrocytes ChEMBL. 14980646
HD50 (functional) > 100 ug ml-1 Concentration of the compound required for half-maximal lysis of mouse erythrocytes ChEMBL. 14980646
MIC (functional) = 12.5 ug ml-1 Minimum inhibitory concentration of the compound against E. coliATCC 25922 ChEMBL. 14980646
MIC (functional) = 12.5 ug ml-1 Minimum inhibitory concentration of the compound against E. coliATCC 25922 ChEMBL. 14980646
MIC (functional) = 25 ug ml-1 Minimum inhibitory concentration of the compound against S. aureusATCC 6538 ChEMBL. 14980646
MIC (functional) = 25 ug ml-1 Minimum inhibitory concentration of the compound against M. luteusATCC 9341 ChEMBL. 14980646
MIC (functional) = 25 ug ml-1 Minimum inhibitory concentration of the compound against C. albicans ATCC 36232 ChEMBL. 14980646
MIC (functional) = 25 ug ml-1 Minimum inhibitory concentration of the compound against C. albicans ATCC 36232 ChEMBL. 14980646
MIC (functional) = 50 ug ml-1 Minimum inhibitory concentration of the compound against P. aeruginosa ATCC 9027 ChEMBL. 14980646

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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