Detailed information for compound 952414

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 731.878 | Formula: C40H53N5O8
  • H donors: 3 H acceptors: 6 LogP: 5.62 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@@H](C(=O)C(=O)NCc1ccccc1)NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCCCCCCc1c3CN(C(=O)O2)Cc3ccc1)C(C)(C)C
  • InChi: 1S/C40H53N5O8/c1-5-14-31(33(46)36(48)41-22-26-15-9-8-10-16-26)42-35(47)32-21-29-24-45(32)37(49)34(40(2,3)4)43-38(50)52-20-12-7-6-11-17-27-18-13-19-28-23-44(25-30(27)28)39(51)53-29/h8-10,13,15-16,18-19,29,31-32,34H,5-7,11-12,14,17,20-25H2,1-4H3,(H,41,48)(H,42,47)(H,43,50)/t29-,31+,32+,34-/m1/s1
  • InChiKey: TYPOKKLSGWHVAV-KXBYEHNVSA-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
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0082 0.0162
Schistosoma mansoni ran 0.0021 0.0041 0.0076
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0637 0.4294
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0037 0.0361 0.0361
Brugia malayi beta-lactamase family protein 0.0084 0.1264 0.289
Leishmania major importin beta-1 subunit, putative 0.0023 0.0082 0.0261
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0082 0.0162
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0.0361 0.0361
Mycobacterium ulcerans beta-lactamase 0.0084 0.1264 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.06 0.1371
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.116 1
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0179 0.3125 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.116 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0156 0.2667 0.6099
Brugia malayi MH2 domain containing protein 0.0119 0.1945 0.4448
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0637 0.1175
Onchocerca volvulus 0.0084 0.1264 0.2003
Brugia malayi beta-lactamase 0.0084 0.1264 0.289
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.116 0.2138
Trypanosoma brucei CAAX amino terminal protease, putative 0.0179 0.3125 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0165 0.1425
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0041 0.0325
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0084 0.1264 0.289
Mycobacterium tuberculosis Probable lipase LipD 0.0084 0.1264 0.1264
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0637 0.0637
Loa Loa (eye worm) hypothetical protein 0.0092 0.1433 0.2643
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.116 1
Echinococcus granulosus importin subunit beta 1 0.0028 0.0184 0.0339
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0512 0.0944
Echinococcus multilocularis CAAX prenyl protease 2 0.0179 0.3125 0.5763
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0082 0.0261
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0041 0.0076
Plasmodium vivax SET domain protein, putative 0.0035 0.0321 0.2542
Schistosoma mansoni hypothetical protein 0.0049 0.06 0.1106
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0179 0.3125 0.5763
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0512 0.0944
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.116 0.9175
Trichomonas vaginalis ran, putative 0.0021 0.0041 0.0082
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0041 0.0325
Echinococcus multilocularis GPCR, family 2 0.0049 0.06 0.1106
Loa Loa (eye worm) hypothetical protein 0.0156 0.2667 0.4919
Mycobacterium tuberculosis Probable integral membrane protein 0.0037 0.0361 0.0361
Loa Loa (eye worm) hypothetical protein 0.0028 0.0184 0.0339
Trypanosoma cruzi hypothetical protein, conserved 0.0084 0.1264 0.4045
Mycobacterium tuberculosis Conserved protein 0.0084 0.1264 0.1264
Plasmodium vivax hypothetical protein, conserved 0.0084 0.1264 1
Echinococcus granulosus GPCR family 2 0.0049 0.06 0.1106
Toxoplasma gondii CAAX amino terminal protease family protein 0.0037 0.0361 0.2858
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0637 0.1175
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0092 0.1433 0.2643
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0321 0.0592
Toxoplasma gondii hypothetical protein 0.0037 0.0361 0.2858
Loa Loa (eye worm) hypothetical protein 0.0092 0.1433 0.2643
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0084 0.1264 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0041 0.0132
Plasmodium falciparum importin beta, putative 0.0028 0.0184 0.1587
Brugia malayi Probable ClpP-like protease 0.0078 0.116 0.2651
Entamoeba histolytica CAAX amino terminal protease family 0.0037 0.0361 0.1156
Trypanosoma cruzi hypothetical protein, conserved 0.0084 0.1264 0.4045
Loa Loa (eye worm) hypothetical protein 0.0078 0.116 0.2138
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0082 0.0162
Leishmania major hypothetical protein, conserved 0.0084 0.1264 0.4045
Treponema pallidum hypothetical protein 0.0037 0.0361 0.3115
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.116 0.9175
Brugia malayi Pre-SET motif family protein 0.0244 0.4374 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.3125 0.5763
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.116 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0084 0.1264 0.2331
Loa Loa (eye worm) hypothetical protein 0.0084 0.1264 0.2331
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0041 0.0076
Mycobacterium tuberculosis Conserved protein 0.0084 0.1264 0.1264
Mycobacterium ulcerans hypothetical protein 0.0037 0.0361 0.2858
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.116 0.9175
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.171 0.3911
Plasmodium falciparum protease, putative 0.0037 0.0361 0.3115
Echinococcus multilocularis beta LACTamase domain containing family member 0.0084 0.1264 0.2331
Toxoplasma gondii ABC1 family protein 0.0084 0.1264 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0165 0.1425
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0037 0.0361 0.0361
Loa Loa (eye worm) hypothetical protein 0.0084 0.1264 0.2331
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0156 0.2667 0.4919
Plasmodium vivax importin-beta 2, putative 0.0028 0.0184 0.1456
Schistosoma mansoni ran 0.0021 0.0041 0.0076
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0637 0.0637
Mycobacterium tuberculosis Conserved protein 0.0084 0.1264 0.1264
Loa Loa (eye worm) hypothetical protein 0.0049 0.06 0.1106
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0179 0.3125 0.5763
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0512 0.0944
Onchocerca volvulus 0.0092 0.1433 0.2363
Toxoplasma gondii hypothetical protein 0.0027 0.0165 0.1308
Loa Loa (eye worm) hypothetical protein 0.0035 0.0321 0.0592
Brugia malayi RNA, U transporter 1 0.0079 0.1182 0.2703
Mycobacterium leprae conserved hypothetical protein 0.0084 0.1264 1
Plasmodium vivax protease, putative 0.0037 0.0361 0.2858
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0041 0.0132
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.116 0.9175
Mycobacterium ulcerans hypothetical protein 0.0037 0.0361 0.2858
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0512 0.117
Mycobacterium tuberculosis Probable hydrolase 0.0084 0.1264 0.1264
Loa Loa (eye worm) hypothetical protein 0.0084 0.1264 0.2331
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1945 0.3588
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.06 0.1106
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0165 0.1308
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.06 0.1106
Mycobacterium ulcerans hypothetical protein 0.0084 0.1264 1
Entamoeba histolytica Ran family GTPase 0.0021 0.0041 0.0132
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0041 0.0076
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.116 0.2138
Loa Loa (eye worm) hypothetical protein 0.0084 0.1264 0.2331
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0512 0.0944
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.06 0.1106
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0321 0.0592
Trichomonas vaginalis esterase, putative 0.0084 0.1264 0.2514
Loa Loa (eye worm) hypothetical protein 0.0084 0.1264 0.2331
Schistosoma mansoni hypothetical protein 0.0107 0.171 0.3154
Schistosoma mansoni hypothetical protein 0.0049 0.06 0.1106
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.116 0.2138
Mycobacterium ulcerans integral membrane protein 0.0037 0.0361 0.2858
Entamoeba histolytica hypothetical protein 0.0023 0.0082 0.0261
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0321 0.0592
Onchocerca volvulus 0.0277 0.5027 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0512 0.0944
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0512 0.0944
Onchocerca volvulus 0.0084 0.1264 0.2003
Mycobacterium tuberculosis Probable lipase LipE 0.0084 0.1264 0.1264
Trichomonas vaginalis penicillin-binding protein, putative 0.0084 0.1264 0.2514
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0084 0.1264 0.1264
Schistosoma mansoni hypothetical protein 0.0049 0.06 0.1106
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0084 0.1264 0.1264
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0184 0.0589
Entamoeba histolytica CAAX prenyl protease family 0.0179 0.3125 1
Brugia malayi Pre-SET motif family protein 0.0035 0.0321 0.0735
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0084 0.1264 0.2331
Schistosoma mansoni hypothetical protein 0.0168 0.2911 0.5368
Echinococcus granulosus beta LACTamase domain containing family member 0.0084 0.1264 0.2331
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0084 0.1264 0.1264
Echinococcus multilocularis geminin 0.0168 0.2911 0.5368
Onchocerca volvulus 0.0086 0.1316 0.2115
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0179 0.3125 1
Toxoplasma gondii hypothetical protein 0.0037 0.0361 0.2858
Brugia malayi Trypsin family protein 0.0092 0.1433 0.3277
Loa Loa (eye worm) beta-lactamase 0.0084 0.1264 0.2331
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0321 0.0592
Schistosoma mansoni hypothetical protein 0.0298 0.5422 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0084 0.1264 0.2514
Mycobacterium leprae Probable lipase LipE 0.0084 0.1264 1
Mycobacterium tuberculosis Probable esterase LipL 0.0084 0.1264 0.1264
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0512 0.0944
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0084 0.1264 0.2331
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0321 0.0592
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0179 0.3125 0.6215
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0184 0.1456
Brugia malayi CAAX amino terminal protease family protein 0.0179 0.3125 0.7144
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0156 0.2667 0.6099
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0179 0.3125 1
Entamoeba histolytica CAAX amino terminal protease family 0.0037 0.0361 0.1156
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0041 0.0094
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.116 1
Schistosoma mansoni hypothetical protein 0.0168 0.2911 0.5368
Leishmania major GTP-binding protein, putative 0.0021 0.0041 0.0132
Trichomonas vaginalis D-aminoacylase, putative 0.0084 0.1264 0.2514
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0321 0.2542
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0296 0.0546
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0041 0.0132
Schistosoma mansoni hypothetical protein 0.0049 0.06 0.1106
Brugia malayi Importin beta-1 subunit 0.0028 0.0184 0.0421
Brugia malayi Latrophilin receptor protein 2 0.0049 0.06 0.1371
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0041 0.0355
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0321 0.0592
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.06 0.1106
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.5422 1
Trichomonas vaginalis D-aminoacylase, putative 0.0084 0.1264 0.2514
Schistosoma mansoni importin beta-1 0.0028 0.0184 0.0339
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0244 0.4374 0.8066
Echinococcus multilocularis snurportin 1 0.0298 0.5422 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0184 0.0339
Echinococcus granulosus CAAX prenyl protease 2 0.0179 0.3125 0.5763
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.116 0.9175
Giardia lamblia Hypothetical protein 0.0179 0.3125 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.06 0.1106
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0512 0.0944
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.116 0.9051
Trypanosoma brucei hypothetical protein, conserved 0.0084 0.1264 0.4045
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0041 0.0132
Brugia malayi beta-lactamase family protein 0.0084 0.1264 0.289
Trichomonas vaginalis set domain proteins, putative 0.0277 0.5027 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0092 0.1433 0.2643
Loa Loa (eye worm) hypothetical protein 0.0084 0.1264 0.2331
Onchocerca volvulus 0.0084 0.1264 0.2003
Echinococcus granulosus snurportin 1 0.0298 0.5422 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.171 0.3154
Mycobacterium ulcerans lipase LipD 0.0084 0.1264 1
Echinococcus granulosus geminin 0.0168 0.2911 0.5368
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1945 0.3588
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0184 0.0589
Mycobacterium ulcerans esterase/lipase LipP 0.0084 0.1264 1
Trichomonas vaginalis D-aminoacylase, putative 0.0084 0.1264 0.2514
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0321 0.0592

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.
 
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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