Detailed information for compound 144674

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.58 | Formula: C25H28N4O2S
  • H donors: 3 H acceptors: 2 LogP: 4.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCCCNS(=O)(=O)c1ccc(cc1)N=c1c2ccccc2[nH]c2c1cccc2
  • InChi: 1S/C25H28N4O2S/c26-17-7-1-2-8-18-27-32(30,31)20-15-13-19(14-16-20)28-25-21-9-3-5-11-23(21)29-24-12-6-4-10-22(24)25/h3-6,9-16,27H,1-2,7-8,17-18,26H2,(H,28,29)
  • InChiKey: IAZPXBSMKXCFDL-UHFFFAOYSA-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
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.000960489 0.00270939 0.5
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0136666 0.239876 0.319547
Schistosoma mansoni DNA topoisomerase type I 0.0407234 0.744906 0.744906
Schistosoma mansoni ABC transporter 0.000818119 0.0000519841 0.0000519841
Brugia malayi DNA topoisomerase I 0.05439 1 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.000960489 0.00270939 0.5
Plasmodium vivax topoisomerase I, putative 0.05439 1 1
Giardia lamblia ABC transporter 0.000957704 0.00265741 0.5
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.000960489 0.00270939 0.00270939
Echinococcus multilocularis DNA topoisomerase 1 0.05439 1 1
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.000815334 0 0.5
Plasmodium falciparum topoisomerase I 0.05439 1 1
Leishmania major DNA topoisomerase IB, large subunit 0.0407234 0.744906 1
Schistosoma mansoni DNA topoisomerase type I 0.05439 1 1
Toxoplasma gondii DNA topoisomerase I, putative 0.05439 1 1
Loa Loa (eye worm) DNA topoisomerase I 0.05439 1 1
Entamoeba histolytica ABC transporter, putative 0.000960489 0.00270939 0.5
Echinococcus granulosus DNA topoisomerase 1 0.05439 1 1
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0136666 0.239876 0.319547
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.000960489 0.00270939 0.5
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0407234 0.744906 1
Schistosoma mansoni DNA topoisomerase type I 0.0407234 0.744906 0.744906
Leishmania major DNA topoisomerase type IB small subunit 0.0136666 0.239876 0.319547
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0407234 0.744906 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 3 uM Concentration required to reduce incorporation of [3H]-TdR in drug-treated cultures of intracellular Leishmania major to 50% of controls ChEMBL. 9258370
IC50 (functional) > 3 uM Concentration required to reduce incorporation of [3H]-TdR in drug-treated cultures of intracellular Leishmania major to 50% of controls ChEMBL. 9258370
IC50 (functional) > 20 uM Concentration required to reduce the growth of human Jurkat cells to 50% of control cultures ChEMBL. 9258370
IC50 (functional) > 20 uM Concentration required to reduce the growth of human Jurkat cells to 50% of control cultures ChEMBL. 9258370
Log 1/D50 (functional) < 3.24 Drug concentration in mole/kg/day providing 50% extension of life in intraperitoneally implanted leukemia L1210 mice. ChEMBL. 7069706
Log 1/LD10 (ADMET) = 3.24 Compound concentration in mole/kg/day lethal to 10% of mice ChEMBL. 7069706

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania major ChEMBL23 9258370

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

2 literature references were collected for this gene.

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