Detailed information for compound 407124

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1033.23 | Formula: C44H68N14O11S2
  • H donors: 12 H acceptors: 11 LogP: -3.93 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 4
  • SMILES: SCCC(=O)NC1(CCCCC1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)NCC(=O)N)CCCN=C(N)N)CS)CC(=O)N)CCC(=O)N)Cc1ccccc1
  • InChi: 1S/C44H68N14O11S2/c45-32(59)14-13-27(52-38(65)28(21-25-9-3-1-4-10-25)56-42(69)44(16-5-2-6-17-44)57-35(62)15-20-70)37(64)54-29(22-33(46)60)39(66)55-30(24-71)41(68)58-19-8-12-31(58)40(67)53-26(11-7-18-50-43(48)49)36(63)51-23-34(47)61/h1,3-4,9-10,26-31,70-71H,2,5-8,11-24H2,(H2,45,59)(H2,46,60)(H2,47,61)(H,51,63)(H,52,65)(H,53,67)(H,54,64)(H,55,66)(H,56,69)(H,57,62)(H4,48,49,50)/t26-,27+,28+,29+,30+,31+/m1/s1
  • InChiKey: LXIGHKRCXLYYOP-KLLDHOPQSA-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 granulosus ribonuclease H1 0.0196 0.6617 1
Brugia malayi hypothetical protein 0.0081 0.194 0.194
Loa Loa (eye worm) inositol-1 0.0036 0.0143 0.0219
Trypanosoma cruzi ribonuclease H1, putative 0.0279 1 1
Schistosoma mansoni phosphoglucomutase 0.0196 0.6617 1
Plasmodium vivax hypothetical protein, conserved 0.0033 0 0.5
Echinococcus multilocularis ankyrin domain repeat containing protein 0.0081 0.194 0.2932
Loa Loa (eye worm) hypothetical protein 0.0194 0.6554 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0194 0.6554 1
Trypanosoma brucei ingi protein (ORF1) 0.0115 0.3337 0.324
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0143 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0198 0.672 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0115 0.3337 0.324
Loa Loa (eye worm) hypothetical protein 0.0194 0.6554 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0033 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.6554 1
Trypanosoma cruzi ribonuclease H1, putative 0.0279 1 1
Plasmodium falciparum amino acid transporter, putative 0.0033 0 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0194 0.6554 1
Leishmania major ribonuclease H1, putative 0.0198 0.672 1
Brugia malayi RNase H family protein 0.0115 0.3337 0.3337
Toxoplasma gondii ribonuclease HI protein 0.0198 0.672 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0194 0.6554 0.9905
Loa Loa (eye worm) hypothetical protein 0.0081 0.194 0.296
Echinococcus granulosus ankyrin domain repeat containing protein 0.0081 0.194 0.2932
Plasmodium falciparum transporter, putative 0.0033 0 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.0143 0.0217
Plasmodium vivax amine transporter, putative 0.0033 0 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0143 0.0217
Trypanosoma brucei ribonuclease H1 0.0279 1 1
Loa Loa (eye worm) serotonin transporter b 0.0194 0.6554 1
Onchocerca volvulus 0.0081 0.194 0.296
Echinococcus multilocularis serotonin transporter 0.0194 0.6554 0.9905
Schistosoma mansoni phosphoglucomutase 0.0115 0.3337 0.5043
Entamoeba histolytica ribonuclease, putative 0.0081 0.194 1
Brugia malayi Inositol-1 0.0036 0.0143 0.0143
Giardia lamblia Ribonuclease H 0.0198 0.672 0.5
Schistosoma mansoni inositol monophosphatase 0.0036 0.0143 0.0217
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0143 0.0213
Treponema pallidum ribonuclease H (rnhA) 0.0198 0.672 1
Onchocerca volvulus 0.0194 0.6554 1
Echinococcus granulosus serotonin transporter 0.0194 0.6554 0.9905
Brugia malayi RNase H family protein 0.0115 0.3337 0.3337
Trypanosoma brucei hypothetical protein, conserved 0.0115 0.3337 0.324
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0143 0.0217
Trichomonas vaginalis ribonuclease H1, putative 0.0198 0.672 1
Schistosoma mansoni phosphoglucomutase 0.0196 0.6617 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0194 0.6554 0.9905
Onchocerca volvulus Ribonuclease H1 homolog 0.0115 0.3337 0.5091
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0194 0.6554 0.6554
Echinococcus multilocularis ribonuclease H1 0.0196 0.6617 1
Trypanosoma brucei ingi protein (ORF1) 0.0115 0.3337 0.324
Trypanosoma brucei unspecified product 0.0115 0.3337 0.324

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.31 IU/mg Compound was evaluated for in vitro uterotonic activity in the absence of magnesium ions in female wistar rats ChEMBL. 15537356
Activity (functional) = 5.7 IU/mg Compound was evaluated for vasopressor activity in phenoxybenzamine-treated male rats ChEMBL. 15537356
Activity (functional) ~ 4500 IU/mg Compound was evaluated for antidiuretic activity with t1/2 of 60 in male rats by modified Burn test ChEMBL. 15537356
Activity (functional) ~ 50000 IU/mg Compound was evaluated for antidiuretic activity with t1/2 of 200 min in male rats by modified Burn test ChEMBL. 15537356
pA2 (functional) = 6.5 Compound was evaluated for in vitro uterotonic activity in the absence of magnesium ions in female wistar rats ChEMBL. 15537356

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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