Detailed information for compound 375365

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1514.81 | Formula: C70H119N19O18
  • H donors: 19 H acceptors: 19 LogP: -3.27 Rotable bonds: 52
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@H](C(=O)N[C@H](C(=O)CCCCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC)C)C(=O)N)[C@H](CC)C)CCC(=O)O)C(C)C)CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc1nc[nH]c1)C)NC(=O)C)CC(=O)O)CCCN=C(N)N
  • InChi: 1S/C70H119N19O18/c1-11-39(7)57(59(72)97)88-69(107)58(40(8)12-2)89-66(104)49(26-28-55(93)94)81-61(99)44(38(5)6)20-13-14-24-53(91)50(32-37(3)4)85-64(102)45(21-15-17-29-71)82-63(101)47(23-19-31-77-70(73)74)84-68(106)52(34-56(95)96)87-65(103)46-22-16-18-30-76-54(92)27-25-48(80-42(10)90)62(100)79-41(9)60(98)86-51(67(105)83-46)33-43-35-75-36-78-43/h35-41,44-52,57-58H,11-34,71H2,1-10H3,(H2,72,97)(H,75,78)(H,76,92)(H,79,100)(H,80,90)(H,81,99)(H,82,101)(H,83,105)(H,84,106)(H,85,102)(H,86,98)(H,87,103)(H,88,107)(H,89,104)(H,93,94)(H,95,96)(H4,73,74,77)/t39-,40-,41-,44?,45-,46-,47-,48+,49-,50-,51-,52-,57-,58-/m0/s1
  • InChiKey: KIKCLWFYDAXMEQ-OHUPJPCWSA-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 hypothetical protein 0.0166 0.33 0.9312
Echinococcus granulosus Peptidase C54 0.0061 0.0869 0.1528
Onchocerca volvulus 0.0038 0.0314 0.022
Onchocerca volvulus 0.005 0.0609 0.0519
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0061 0.0869 0.1858
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0649 0.0598
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0649 0.1167
Leishmania major hypothetical protein, conserved 0.0038 0.0314 0.0952
Onchocerca volvulus Phospholipase A2 homolog 0.0456 1 1
Loa Loa (eye worm) beta-lactamase 0.0038 0.0314 0.0262
Onchocerca volvulus 0.0038 0.0314 0.022
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0166 0.33 1
Echinococcus granulosus cysteine protease atg4b 0.0061 0.0869 0.1528
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0096 0.0043
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0314 0.0431
Echinococcus multilocularis geminin 0.0177 0.3537 0.6801
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative 0.0061 0.0869 0.2633
Brugia malayi beta-lactamase family protein 0.0038 0.0314 0.0511
Echinococcus multilocularis Peptidase C54 0.0061 0.0869 0.1528
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0314 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0166 0.33 1
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0061 0.0869 0.1858
Loa Loa (eye worm) hypothetical protein 0.0096 0.1667 0.1622
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0314 0.0952
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0314 0.0952
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0166 0.33 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0096 0.0083
Loa Loa (eye worm) DEAH box polypeptide 35 0.0033 0.0217 0.0164
Loa Loa (eye worm) hypothetical protein 0.0038 0.0314 0.0262
Onchocerca volvulus Phospholipase A2 homolog 0.0096 0.1667 0.1586
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0096 0.0043
Loa Loa (eye worm) hypothetical protein 0.0036 0.0268 0.0215
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.2328 0.2287
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0166 0.33 0.6333
Loa Loa (eye worm) hypothetical protein 0.0038 0.0314 0.0262
Loa Loa (eye worm) hypothetical protein 0.0028 0.0084 0.0031
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0649 0.1167
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0166 0.33 1
Brugia malayi Probable ATP-dependent helicase DHX35 0.0033 0.0217 0.032
Brugia malayi intermediate filament protein 0.0028 0.0096 0.0083
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.2328 0.2287
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0314 0.0952
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0053 0.0162
Loa Loa (eye worm) hypothetical protein 0.0028 0.0096 0.0043
Schistosoma mansoni hypothetical protein 0.0177 0.3537 1
Brugia malayi Phospholipase A2 family protein 0.0096 0.1667 0.3162
Loa Loa (eye worm) hypothetical protein 0.0052 0.0649 0.0598
Loa Loa (eye worm) hypothetical protein 0.0038 0.0314 0.0262
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0053 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0217 0.0164
Loa Loa (eye worm) hypothetical protein 0.0061 0.0869 0.082
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0166 0.33 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0314 0.0634
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0061 0.0869 0.1858
Mycobacterium ulcerans lipase LipD 0.0038 0.0314 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0314 0.0511
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0061 0.0869 0.2633
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0166 0.33 0.6333
Echinococcus multilocularis cysteine protease atg4b 0.0061 0.0869 0.1528
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0061 0.0869 0.2246
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0061 0.0869 0.1858
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0053 0.1698
Giardia lamblia Rrm3p helicase 0.0166 0.33 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.5156 1
Schistosoma mansoni survival motor neuron protein 0.005 0.0609 0.1492
Entamoeba histolytica peptidase, C54 family 0.0061 0.0869 0.2633
Mycobacterium tuberculosis Possible penicillin-binding protein 0.024 0.5 1
Brugia malayi beta-lactamase 0.0038 0.0314 0.0511
Entamoeba histolytica DNA repair and recombination protein, putative 0.0166 0.33 1
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0061 0.0869 0.2246
Schistosoma mansoni hypothetical protein 0.005 0.0609 0.1492
Entamoeba histolytica hypothetical protein, conserved 0.0166 0.33 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0053 0.0162
Echinococcus granulosus geminin 0.0177 0.3537 0.6801
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0314 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0314 0.0431
Mycobacterium ulcerans hypothetical protein 0.0038 0.0314 0.5
Mycobacterium leprae Probable lipase LipE 0.0038 0.0314 0.5
Brugia malayi beta-lactamase family protein 0.0038 0.0314 0.0511
Onchocerca volvulus 0.0038 0.0314 0.022
Brugia malayi Peptidase family C54 containing protein 0.0061 0.0869 0.1598
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0061 0.0869 0.1858
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0314 0.5
Brugia malayi hypothetical protein 0.0247 0.5156 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0314 0.0262
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0314 0.0634
Schistosoma mansoni hypothetical protein 0.0036 0.0268 0.0499
Loa Loa (eye worm) hypothetical protein 0.0038 0.0314 0.0262
Schistosoma mansoni autophagin-1 (C54 family) 0.0061 0.0869 0.2246
Mycobacterium ulcerans beta-lactamase 0.0038 0.0314 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0053 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.33 1
Brugia malayi MH2 domain containing protein 0.0124 0.2328 0.4458
Loa Loa (eye worm) hypothetical protein 0.0038 0.0314 0.0262
Leishmania major hypothetical protein, conserved 0.0026 0.0053 0.0162
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0314 0.0262
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0268 0.042
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0061 0.0869 0.2633
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0166 0.33 1
Loa Loa (eye worm) hypothetical protein 0.0247 0.5156 0.513
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0166 0.33 1
Toxoplasma gondii ABC1 family protein 0.0038 0.0314 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0609 0.109
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0053 0.0162
Schistosoma mansoni hypothetical protein 0.0177 0.3537 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0314 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.5156 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1000 nM Binding affinity at human CRF1 receptor (CRFR1) on HeLA cell membranes. ChEMBL. 14971886

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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