Detailed information for compound 274965

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.576 | Formula: C22H30N6O5S
  • H donors: 4 H acceptors: 4 LogP: 0.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NC(N(C(=N1)N)c1ccc(c(c1)C)OCc1cccc(c1)C(=O)N)(C)C.CCS(=O)(=O)O
  • InChi: 1S/C20H24N6O2.C2H6O3S/c1-12-9-15(26-19(23)24-18(22)25-20(26,2)3)7-8-16(12)28-11-13-5-4-6-14(10-13)17(21)27;1-2-6(3,4)5/h4-10H,11H2,1-3H3,(H2,21,27)(H4,22,23,24,25);2H2,1H3,(H,3,4,5)
  • InChiKey: YMBCEZNYCMNTSI-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0522 0.0506 0.0517
Leishmania major hypothetical protein, conserved 0.1138 0.1955 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0522 0.0506 0.0506
Onchocerca volvulus 0.0522 0.0506 0.0517
Brugia malayi Trypsin family protein 0.0522 0.0506 0.0517
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0522 0.0506 0.0506
Echinococcus multilocularis tissue type plasminogen activator 0.1138 0.1955 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0522 0.0506 0.0517
Onchocerca volvulus 0.0357 0.0119 0.0122
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Onchocerca volvulus 0.0522 0.0506 0.0517
Brugia malayi Trypsin family protein 0.0522 0.0506 0.0517
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Onchocerca volvulus 0.1138 0.1955 0.1997
Plasmodium vivax cysteine repeat modular protein 1, putative 0.1138 0.1955 0.5
Schistosoma mansoni hypothetical protein 0.1138 0.1955 0.1955
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Brugia malayi Protein kinase domain containing protein 0.1138 0.1955 0.1997
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Onchocerca volvulus 0.0522 0.0506 0.0517
Brugia malayi Kringle domain containing protein 0.1138 0.1955 0.1997
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Onchocerca volvulus 0.0522 0.0506 0.0517
Brugia malayi Trypsin-like protease protein 5 0.0522 0.0506 0.0517
Toxoplasma gondii PAN domain-containing protein 0.1471 0.2737 1
Schistosoma mansoni hypothetical protein 0.0522 0.0506 0.0506
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Onchocerca volvulus 0.3951 0.8566 0.8747
Loa Loa (eye worm) hypothetical protein 0.4472 0.9792 1
Loa Loa (eye worm) hypothetical protein 0.0522 0.0506 0.0517
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Loa Loa (eye worm) hypothetical protein 0.4472 0.9792 1
Brugia malayi Trypsin family protein 0.4472 0.9792 1
Trypanosoma cruzi hypothetical protein, conserved 0.1138 0.1955 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0522 0.0506 0.0506
Loa Loa (eye worm) trypsin family protein 0.0522 0.0506 0.0517
Onchocerca volvulus 0.4472 0.9792 1
Loa Loa (eye worm) hypothetical protein 0.1138 0.1955 0.1997
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0522 0.0506 0.0506
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0522 0.0506 0.0506
Loa Loa (eye worm) TK/ROR protein kinase 0.1138 0.1955 0.1997
Loa Loa (eye worm) hypothetical protein 0.0357 0.0119 0.0122
Brugia malayi Muscle positioning protein 4 0.0357 0.0119 0.0122
Echinococcus granulosus tissue type plasminogen activator 0.1138 0.1955 1
Plasmodium falciparum cysteine repeat modular protein 1 0.1138 0.1955 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0554 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0522 0.0506 0.0517
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.4472 0.9792 0.9792
Mycobacterium ulcerans hypothetical protein 0.0522 0.0506 0.5
Brugia malayi hypothetical protein 0.0522 0.0506 0.0517
Loa Loa (eye worm) hypothetical protein 0.0522 0.0506 0.0517
Toxoplasma gondii PAN domain-containing protein 0.1471 0.2737 1
Onchocerca volvulus 0.0522 0.0506 0.0517
Brugia malayi Trypsin family protein 0.0522 0.0506 0.0517
Schistosoma mansoni hypothetical protein 0.0522 0.0506 0.0506
Loa Loa (eye worm) hypothetical protein 0.0522 0.0506 0.0517
Schistosoma mansoni cercarial elastase (S01 family) 0.0522 0.0506 0.0506

Activities

Activity type Activity value Assay description Source Reference
logP (ADMET) = -2.46 Partition coefficient (logP) ChEMBL. 7392035
Pc (functional) = 0.00000018 cm s-1 The capillary permeability of radioligand was measured in Rat brain ChEMBL. 7392035

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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