Detailed information for compound 1502960

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 652.844 | Formula: C35H48N4O6S
  • H donors: 4 H acceptors: 6 LogP: 5.33 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](C(=O)N1CSC([C@H]1C(=O)NCC(C)(C)C)(C)C)[C@@H](NC(=O)[C@H](C(C)(C)C)NC(=O)C(=O)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C35H48N4O6S/c1-33(2,3)20-36-31(44)28-35(7,8)46-21-39(28)32(45)26(41)24(19-22-15-11-9-12-16-22)37-30(43)27(34(4,5)6)38-29(42)25(40)23-17-13-10-14-18-23/h9-18,24,26-28,41H,19-21H2,1-8H3,(H,36,44)(H,37,43)(H,38,42)/t24-,26-,27+,28+/m0/s1
  • InChiKey: DFJSEDAOULABBE-GDWZEYGFSA-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
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0573 0.049
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0072 0.0668 1
Onchocerca volvulus 0.0234 0.2867 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0393 0.5029 0.3793
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.017 0.057
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0393 0.5029 0.4993
Leishmania major sir2-family protein-like protein 0.017 0.1992 0.1992
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0004 0.0004
Trichomonas vaginalis set domain proteins, putative 0.0234 0.2867 0.2744
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0242 0.2974 0.2852
Leishmania major silent information regulator 2, putative 0.0759 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.017 0.1992 0.1853
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.017 0.1992 0.1921
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.2481 0.2478
Onchocerca volvulus 0.0036 0.017 0.0577
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0573 0.0504
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0501 0.1686
Loa Loa (eye worm) hypothetical protein 0.0036 0.017 0.0165
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0004 0.0015
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.2775 0.9334
Echinococcus granulosus chromatin regulatory protein sir2 0.0759 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0759 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0393 0.5029 0.4943
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0004 0.0004
Onchocerca volvulus 0.0036 0.017 0.0577
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.8954 0.8945
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.017 0.057
Echinococcus multilocularis chromatin regulatory protein sir2 0.0759 1 1
Loa Loa (eye worm) sirtuin 4 0.017 0.1992 0.1988
Entamoeba histolytica hypothetical protein, conserved 0.017 0.1992 0.1992
Mycobacterium leprae conserved hypothetical protein 0.0036 0.017 0.2538
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.017 0.0083
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0004 0.0065
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0501 0.1686
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0393 0.5029 0.4943
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 0.0573 0.0568
Mycobacterium ulcerans hypothetical protein 0.0023 0.0004 0.0015
Brugia malayi beta-lactamase family protein 0.0036 0.017 0.0165
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0004 0.0015
Schistosoma mansoni chromatin regulatory protein sir2 0.0242 0.2974 0.2912
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0004 0.0004
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.017 0.057
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0759 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.017 0.1992 0.1921
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.0803 0.0722
Schistosoma mansoni chromatin regulatory protein sir2 0.0759 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0242 0.2974 1
Loa Loa (eye worm) hypothetical protein 0.0393 0.5029 0.5027
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0573 0.0573
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0004 0.0015
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0004 0.0004
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0242 0.2974 0.2852
Toxoplasma gondii histone deacetylase SIR2 0.0242 0.2974 1
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0199 0.0113
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0242 0.2974 0.2974
Loa Loa (eye worm) hypothetical protein 0.0036 0.017 0.0165
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0004 0.0015
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.017 0.057
Plasmodium vivax hypothetical protein, conserved 0.0036 0.017 0.057
Loa Loa (eye worm) transcriptional regulator 0.0759 1 1
Toxoplasma gondii histone deacetylase SIR2-like 0.017 0.1992 0.6697
Plasmodium vivax SET domain protein, putative 0.003 0.0087 0.0292
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0573 0.0573
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0087 0.0015
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.017 0.1992 0.1933
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.017 0.057
Giardia lamblia Hypothetical protein 0.0759 1 1
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.017 0.1992 0.1921
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0759 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0759 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.017 0.0165
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.0803 0.0736
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0242 0.2974 0.2974
Giardia lamblia Transcriptional regulator, Sir2 family 0.0242 0.2974 0.1226
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.0803 0.0722
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0573 0.041
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0501 0.1686
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0759 1 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.017 0.1992 0.1988
Loa Loa (eye worm) hypothetical protein 0.0036 0.017 0.0165
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0004 0.0065
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0036 0.017 0.057
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0004 0.0004
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0759 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 0.0573 0.0573
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.017 0.057
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0501 0.0501
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0501 0.1686
Plasmodium vivax hypothetical protein, conserved 0.017 0.1992 0.6697
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0393 0.5029 0.4943
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0501 0.0418
Brugia malayi beta-lactamase 0.0036 0.017 0.0165
Brugia malayi Pre-SET motif family protein 0.003 0.0087 0.0083
Brugia malayi NAD-dependent deacetylase SIRT1 0.0393 0.5029 0.5027
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0501 0.0418
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.017 0.057
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.017 0.1992 0.1853
Loa Loa (eye worm) hypothetical protein 0.0224 0.2724 0.272
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.8954 0.8945
Toxoplasma gondii ABC1 family protein 0.0036 0.017 0.057
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.017 0.0165
Loa Loa (eye worm) transcriptional regulator 0.017 0.1992 0.1988
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0759 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0242 0.2974 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0242 0.2974 0.2852
Loa Loa (eye worm) hypothetical protein 0.0082 0.0803 0.0799
Mycobacterium ulcerans beta-lactamase 0.0036 0.017 0.057
Leishmania major hypothetical protein, conserved 0.0036 0.017 0.017
Brugia malayi Pre-SET motif family protein 0.0206 0.2481 0.2478
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0199 0.0128
Loa Loa (eye worm) beta-lactamase 0.0036 0.017 0.0165
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0501 0.0418
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.017 0.1992 0.1992
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 0.0573 0.049
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0004 0.0015
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0242 0.2974 0.2974
Loa Loa (eye worm) hypothetical protein 0.003 0.0087 0.0083
Mycobacterium tuberculosis Conserved protein 0.0036 0.017 0.057
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0501 0.0432
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.017 0.0083
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0759 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.017 0.0165
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0501 0.1686
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.017 0.0165
Mycobacterium tuberculosis Conserved protein 0.0036 0.017 0.057
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0087 0.0292
Onchocerca volvulus 0.003 0.0087 0.0288
Schistosoma mansoni chromatin regulatory protein sir2 0.0759 1 1
Plasmodium falciparum transcriptional regulatory protein sir2b 0.017 0.1992 0.6697
Mycobacterium tuberculosis Conserved protein 0.0036 0.017 0.057
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0759 1 1
Onchocerca volvulus 0.0036 0.017 0.0577
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.0803 0.0799
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0573 0.041
Loa Loa (eye worm) hypothetical protein 0.0036 0.017 0.0165
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0759 1 1
Onchocerca volvulus 0.0082 0.0803 0.2788
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0242 0.2974 0.2852
Schistosoma mansoni chromatin regulatory protein sir2 0.017 0.1992 0.1921
Schistosoma mansoni chromatin regulatory protein sir2 0.0393 0.5029 0.4986
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.017 0.0083
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0242 0.2974 1
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.017 0.057
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.017 0.0098
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0004 0.0015
Mycobacterium leprae Probable lipase LipE 0.0036 0.017 0.2538
Brugia malayi beta-lactamase family protein 0.0036 0.017 0.0165
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0004 0.0015
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0242 0.2974 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0393 0.5029 0.4986
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0065 0.0573 0.0568
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0004 0.0015
Mycobacterium ulcerans Sir2-like regulatory protein 0.017 0.1992 0.6697
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0004 0.0015
Mycobacterium ulcerans lipase LipD 0.0036 0.017 0.057
Loa Loa (eye worm) transcriptional regulator 0.017 0.1992 0.1988
Brugia malayi transcriptional regulator, Sir2 family protein 0.017 0.1992 0.1988
Trypanosoma brucei SIR2-like protein 4, putative 0.017 0.1992 0.1992
Echinococcus granulosus microtubule associated protein 2 0.0682 0.8954 0.8947
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.017 0.017
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.017 0.057
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0242 0.2974 0.2852
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.017 0.1992 0.1933
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0004 0.0004
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0393 0.5029 0.4943

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 76 % Inhibition of recombinant HIV-1 protease at 50 nM ChEMBL. 21316958

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.

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