Detailed information for compound 343978

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.666 | Formula: C26H35N7O3S
  • H donors: 0 H acceptors: 4 LogP: 5.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1cc(nn1c1nc(nc(n1)N1CCCCC1)N1CCCCC1)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C26H35N7O3S/c1-34-20-15-18(16-21(35-2)23(20)36-3)19-17-22(37-4)33(30-19)26-28-24(31-11-7-5-8-12-31)27-25(29-26)32-13-9-6-10-14-32/h15-17H,5-14H2,1-4H3
  • InChiKey: XXLROWKMFKLGEA-UHFFFAOYSA-N  

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
Echinococcus multilocularis Squalene phytoene synthase 0.0526 0.2617 1
Loa Loa (eye worm) hypothetical protein 0.0704 0.3748 1
Loa Loa (eye worm) hypothetical protein 0.0526 0.2617 0.6981
Trypanosoma cruzi squalene synthase, putative 0.1687 1 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.023 0.0738 0.2105
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0511 0.2522 1
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0511 0.2522 0.9603
Echinococcus granulosus Squalene phytoene synthase 0.0526 0.2617 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0511 0.2522 0.9603
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0511 0.2522 0.9603
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0187 0.0465 0.0955
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0526 0.2617 1
Echinococcus multilocularis adam 17 protease 0.0321 0.1315 0.453
Loa Loa (eye worm) hypothetical protein 0.02 0.0543 0.1448
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0526 0.2617 0.5
Echinococcus granulosus neuropeptide receptor 0.0285 0.1088 0.3574
Echinococcus granulosus adam 17 protease 0.0365 0.1594 0.5702
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0511 0.2522 0.9603
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0152 0.0237 0.07
Trypanosoma cruzi squalene synthase, putative 0.1687 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.02 0.0543 0.1283
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0321 0.1315 0.453
Echinococcus multilocularis serotonin receptor 0.02 0.0543 0.1283
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0187 0.0465 0.0955
Trypanosoma brucei squalene synthase, putative 0.1687 1 0.5
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.023 0.0738 0.2105
Loa Loa (eye worm) matrixin family protein 0.0125 0.0066 0.0175
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0511 0.2522 0.9603
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0511 0.2522 0.6729
Echinococcus multilocularis G protein coupled receptor 139 0.0285 0.1088 0.3574
Schistosoma mansoni hypothetical protein 0.0526 0.2617 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0511 0.2522 0.9603
Echinococcus multilocularis neuropeptide receptor 0.0285 0.1088 0.3574
Schistosoma mansoni neuropeptide receptor 0.0285 0.1088 0.3574
Mycobacterium ulcerans phytoene synthase, CrtB 0.0526 0.2617 0.5
Loa Loa (eye worm) hypothetical protein 0.0511 0.2522 0.6729
Loa Loa (eye worm) hypothetical protein 0.02 0.0543 0.1448
Echinococcus multilocularis serotonin receptor 0.02 0.0543 0.1283
Onchocerca volvulus Putative nachr subunit 0.0511 0.2522 0.9639
Echinococcus granulosus biogenic amine 5HT receptor 0.02 0.0543 0.1283

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration against Plasmodium falciparum NF-54 strain upon incubation for 40 h ChEMBL. 16168643
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration against Plasmodium falciparum NF-54 strain upon incubation for 40 h ChEMBL. 16168643

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

No external resources registered 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.