Detailed information for compound 1020943

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.841 | Formula: C33H41N5O2S2
  • H donors: 1 H acceptors: 3 LogP: 4.73 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)CCCN(S(=O)(=O)c1ccc(cc1)C)Cc1csc(n1)c1ccc(cc1)CNCc1ccccc1
  • InChi: 1S/C33H41N5O2S2/c1-27-9-15-32(16-10-27)42(39,40)38(18-6-17-37-21-19-36(2)20-22-37)25-31-26-41-33(35-31)30-13-11-29(12-14-30)24-34-23-28-7-4-3-5-8-28/h3-5,7-16,26,34H,6,17-25H2,1-2H3
  • InChiKey: HSTOCHBOESKCJZ-UHFFFAOYSA-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
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.1545 1
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0014 0.0055 0.0083
Mycobacterium ulcerans acetyl-CoA synthetase 0.0014 0.0055 0.0353
Loa Loa (eye worm) TAR-binding protein 0.0129 0.5072 0.7711
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.1361 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.1089 0.1655
Brugia malayi beta-lactamase family protein 0.0038 0.1089 0.1655
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Mycobacterium tuberculosis Conserved protein 0.0038 0.1089 0.104
Loa Loa (eye worm) oxidoreductase 0.0014 0.0055 0.0083
Schistosoma mansoni hypothetical protein 0.0017 0.016 0.0161
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0164 0.6578 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.1089 0.104
Brugia malayi AMP-binding enzyme family protein 0.0048 0.1545 0.2348
Schistosoma mansoni tar DNA-binding protein 0.0129 0.5072 0.7692
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.1545 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0014 0.0055 0.0083
Echinococcus multilocularis GPCR, family 2 0.0017 0.016 0.0161
Mycobacterium ulcerans hypothetical protein 0.0048 0.1545 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0159 0.6378 1
Loa Loa (eye worm) RNA binding protein 0.0129 0.5072 0.7711
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0036 0.1012 0.5
Mycobacterium tuberculosis Conserved protein 0.0038 0.1089 0.104
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.1089 0.6982
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.016 0.0242
Onchocerca volvulus 0.0038 0.1089 0.6939
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.1089 0.6982
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.1089 0.104
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.1545 1
Schistosoma mansoni hypothetical protein 0.0017 0.016 0.0161
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0014 0.0055 0.0501
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0925 0.0876
Schistosoma mansoni hypothetical protein 0.0017 0.016 0.0161
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.1012 0.0962
Plasmodium vivax hypothetical protein, conserved 0.0038 0.1089 0.6982
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.1089 0.104
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0055 0.0083
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0055 0.0083
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0014 0.0055 0.0353
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.1545 0.1499
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.1545 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0083
Onchocerca volvulus 0.0048 0.1545 1
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.1089 0.104
Loa Loa (eye worm) hypothetical protein 0.0036 0.1012 0.1538
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Schistosoma mansoni tar DNA-binding protein 0.0129 0.5072 0.7692
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.1536 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.5072 0.7692
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0014 0.0055 0.0353
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Loa Loa (eye worm) hypothetical protein 0.0038 0.1089 0.1655
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.1089 0.1655
Echinococcus granulosus tar DNA binding protein 0.0129 0.5072 0.7935
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.1361 0.8764
Echinococcus granulosus histone acetyltransferase KAT2B 0.0048 0.1536 0.2342
Loa Loa (eye worm) hypothetical protein 0.0036 0.1 0.152
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.1545 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.016 0.0166
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0925 0.0876
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0014 0.0055 0.0501
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.1012 0.7327
Loa Loa (eye worm) hypothetical protein 0.0036 0.1012 0.1538
Loa Loa (eye worm) hypothetical protein 0.0017 0.016 0.0242
Brugia malayi acetyltransferase, GNAT family protein 0.0164 0.6578 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1725 0.2622
Trichomonas vaginalis bromodomain-containing protein, putative 0.0048 0.1536 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1012 0.1538
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0925 0.0876
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.1545 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0014 0.0055 0.0083
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.1545 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.016 0.0166
Loa Loa (eye worm) hypothetical protein 0.0053 0.1725 0.2622
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1 0.152
Leishmania major acetyl-CoA synthetase, putative 0.0014 0.0055 0.0353
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.1012 0.6461
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0055 0.0083
Echinococcus granulosus GPCR family 2 0.0017 0.016 0.0166
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0055 0.0083
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.016 0.0161
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.1089 0.6982
Onchocerca volvulus 0.0038 0.1089 0.6939
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.1089 0.6982
Mycobacterium ulcerans lipase LipD 0.0038 0.1089 0.7047
Loa Loa (eye worm) hypothetical protein 0.0038 0.1089 0.1655
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.1089 0.1585
Brugia malayi AMP-binding enzyme family protein 0.0048 0.1545 0.2348
Loa Loa (eye worm) hypothetical protein 0.0036 0.1012 0.1538
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.1545 1
Mycobacterium ulcerans beta-lactamase 0.0038 0.1089 0.7047
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0925 0.0876
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1725 0.2622
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0036 0.1012 0.6548
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.016 0.0242
Brugia malayi TAR-binding protein 0.0129 0.5072 0.7711
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0014 0.0055 0.0353
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.1089 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.1545 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1089 0.1655
Brugia malayi RNA binding protein 0.0129 0.5072 0.7711
Loa Loa (eye worm) hypothetical protein 0.0038 0.1089 0.1655
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.1545 0.1499
Loa Loa (eye worm) hypothetical protein 0.0048 0.1545 0.2348
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0048 0.1536 1
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0014 0.0055 0.0353
Loa Loa (eye worm) hypothetical protein 0.0048 0.1545 0.2348
Loa Loa (eye worm) hypothetical protein 0.0036 0.1012 0.1538
Mycobacterium tuberculosis Conserved protein 0.0038 0.1089 0.104
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0083
Brugia malayi AMP-binding enzyme family protein 0.0048 0.1545 0.2348
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0014 0.0055 0.0501
Schistosoma mansoni tar DNA-binding protein 0.0129 0.5072 0.7692
Mycobacterium ulcerans hypothetical protein 0.0038 0.1089 0.7047
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0014 0.0055 0.0353
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0.0055 0.0083
Echinococcus multilocularis tar DNA binding protein 0.0129 0.5072 0.7692
Mycobacterium leprae Probable lipase LipE 0.0038 0.1089 0.6939
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.1089 0.104
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.1361 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.5072 0.7711
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1725 0.2622
Trichomonas vaginalis esterase, putative 0.0038 0.1089 0.6982
Loa Loa (eye worm) acetyltransferase 0.0164 0.6578 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0014 0.0055 0.0501
Mycobacterium leprae conserved hypothetical protein 0.0038 0.1089 0.6939
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.1545 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.016 0.0161
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.1545 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0014 0.0055 0.0501
Loa Loa (eye worm) beta-lactamase 0.0038 0.1089 0.1655
Toxoplasma gondii ABC1 family protein 0.0038 0.1089 0.6982
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.1545 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.1089 0.6982
Brugia malayi beta-lactamase 0.0038 0.1089 0.1655
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.1536 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1089 0.1655
Schistosoma mansoni hypothetical protein 0.0017 0.016 0.0161
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.1089 0.7047
Leishmania major acetyl-CoA synthetase, putative 0.0014 0.0055 0.0353
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0014 0.0055 0.0501
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.1089 0.1635
Loa Loa (eye worm) hypothetical protein 0.0038 0.1089 0.1655
Schistosoma mansoni hypothetical protein 0.0036 0.1 0.145
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0014 0.0055 0.0353
Onchocerca volvulus 0.0038 0.1089 0.6939
Mycobacterium ulcerans acyl-CoA synthetase 0.0014 0.0055 0.0353
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.1089 0.1585
Schistosoma mansoni tar DNA-binding protein 0.0129 0.5072 0.7692
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.1089 0.1585
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.1545 1
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0014 0.0055 0.0353
Mycobacterium ulcerans O-succinylbenzoic acid--CoA ligase 0.0014 0.0055 0.0353
Brugia malayi Latrophilin receptor protein 2 0.0017 0.016 0.0242
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.1545 1
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0014 0.0055 0.0353
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.1089 0.104
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.1089 0.7047
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.1089 1
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.1089 0.104
Loa Loa (eye worm) hypothetical protein 0.0048 0.1545 0.2348
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.1089 1
Leishmania major hypothetical protein, conserved 0.0038 0.1089 0.7047
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.1545 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0164 0.6578 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.1536 1
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.5072 0.7711
Brugia malayi beta-lactamase family protein 0.0038 0.1089 0.1655

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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