Detailed information for compound 406809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1048.24 | Formula: C44H69N15O11S2
  • H donors: 13 H acceptors: 11 LogP: -4.74 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 4
  • SMILES: SC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)NCC(=O)N)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1(CCCCC1)NC(=O)[C@H](CS)N)Cc1ccccc1)CCC(=O)N)CC(=O)N
  • InChi: 1S/C44H69N15O11S2/c45-25(22-71)35(63)58-44(15-5-2-6-16-44)42(70)57-28(19-24-9-3-1-4-10-24)38(66)53-27(13-14-32(46)60)37(65)55-29(20-33(47)61)39(67)56-30(23-72)41(69)59-18-8-12-31(59)40(68)54-26(11-7-17-51-43(49)50)36(64)52-21-34(48)62/h1,3-4,9-10,25-31,71-72H,2,5-8,11-23,45H2,(H2,46,60)(H2,47,61)(H2,48,62)(H,52,64)(H,53,66)(H,54,68)(H,55,65)(H,56,67)(H,57,70)(H,58,63)(H4,49,50,51)/t25-,26+,27-,28-,29-,30-,31-/m0/s1
  • InChiKey: SVKDOPKHGVVOET-QWIRPJNHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 phosphoglucomutase 0.0196 0.6617 1
Onchocerca volvulus 0.0081 0.194 0.296
Plasmodium vivax amine transporter, putative 0.0033 0 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0143 0.0217
Loa Loa (eye worm) hypothetical protein 0.0194 0.6554 1
Schistosoma mansoni phosphoglucomutase 0.0115 0.3337 0.5043
Leishmania major ribonuclease H1, putative 0.0198 0.672 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0194 0.6554 0.6554
Echinococcus granulosus ribonuclease H1 0.0196 0.6617 1
Loa Loa (eye worm) norepinephrine transporter 0.0194 0.6554 1
Trypanosoma brucei hypothetical protein, conserved 0.0115 0.3337 0.324
Brugia malayi RNase H family protein 0.0115 0.3337 0.3337
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0033 0 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.0198 0.672 1
Loa Loa (eye worm) inositol-1 0.0036 0.0143 0.0219
Toxoplasma gondii ribonuclease HI protein 0.0198 0.672 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0115 0.3337 0.324
Trypanosoma cruzi ribonuclease H1, putative 0.0279 1 1
Brugia malayi Inositol-1 0.0036 0.0143 0.0143
Entamoeba histolytica ribonuclease, putative 0.0081 0.194 1
Trypanosoma brucei ribonuclease H1 0.0279 1 1
Plasmodium falciparum amino acid transporter, putative 0.0033 0 0.5
Giardia lamblia Ribonuclease H 0.0198 0.672 0.5
Brugia malayi RNase H family protein 0.0115 0.3337 0.3337
Schistosoma mansoni sodium/chloride dependent transporter 0.0194 0.6554 0.9905
Loa Loa (eye worm) hypothetical protein 0.0194 0.6554 1
Trypanosoma brucei ingi protein (ORF1) 0.0115 0.3337 0.324
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
Loa Loa (eye worm) hypothetical protein 0.0081 0.194 0.296
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0143 0.0217
Treponema pallidum ribonuclease H (rnhA) 0.0198 0.672 1
Echinococcus multilocularis serotonin transporter 0.0194 0.6554 0.9905
Plasmodium vivax hypothetical protein, conserved 0.0033 0 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0279 1 1
Schistosoma mansoni phosphoglucomutase 0.0196 0.6617 1
Loa Loa (eye worm) serotonin transporter b 0.0194 0.6554 1
Brugia malayi hypothetical protein 0.0081 0.194 0.194
Echinococcus multilocularis ribonuclease H1 0.0196 0.6617 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0143 0.5
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0198 0.672 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0194 0.6554 1
Echinococcus granulosus ankyrin domain repeat containing protein 0.0081 0.194 0.2932
Schistosoma mansoni inositol monophosphatase 0.0036 0.0143 0.0217
Echinococcus multilocularis ankyrin domain repeat containing protein 0.0081 0.194 0.2932
Onchocerca volvulus Ribonuclease H1 homolog 0.0115 0.3337 0.5091
Plasmodium falciparum transporter, putative 0.0033 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0115 0.3337 0.324
Onchocerca volvulus 0.0194 0.6554 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.6554 1
Echinococcus granulosus serotonin transporter 0.0194 0.6554 0.9905
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0194 0.6554 0.9905
Trypanosoma brucei unspecified product 0.0115 0.3337 0.324

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 900 IU/mg Compound was evaluated for antidiuretic activity with t1/2 of 60 min in male rats by modified Burn test; range is 750-900 ChEMBL. 15537356
Activity (functional) ~ 9300 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) ~ 5.7 Compound was evaluated for in vitro uterotonic activity in the absence of magnesium ions in female wistar rats ChEMBL. 15537356
pA2 (functional) ~ 5.8 Compound was evaluated for vasopressor activity in phenoxybenzamine-treated male 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.