Detailed information for compound 521807

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.445 | Formula: C18H12N4S2
  • H donors: 1 H acceptors: 3 LogP: 5.09 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1sc2c(n1)c(Nc1ccc(cc1)C#N)c1c(n2)cccc1
  • InChi: 1S/C18H12N4S2/c1-23-18-22-16-15(20-12-8-6-11(10-19)7-9-12)13-4-2-3-5-14(13)21-17(16)24-18/h2-9H,1H3,(H,20,21)
  • InChiKey: JSTHBBKYKVWWRQ-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
Trichomonas vaginalis conserved hypothetical protein 0.0432 0.5055 1
Plasmodium falciparum hexose transporter 0.0432 0.5055 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0432 0.5055 0.1724
Toxoplasma gondii facilitative glucose transporter GT1 0.0432 0.5055 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0432 0.5055 0.1724
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0432 0.5055 0.1724
Schistosoma mansoni dihydrofolate reductase 0.0724 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0724 1 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0432 0.5055 0.1724
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0277 0.242 1
Echinococcus multilocularis dihydrofolate reductase 0.0724 1 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0432 0.5055 0.1724
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0277 0.242 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0432 0.5055 0.1724
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0432 0.5055 0.1724
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0277 0.242 1
Loa Loa (eye worm) dihydrofolate reductase 0.0724 1 1
Plasmodium vivax hexose transporter 0.0432 0.5055 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0432 0.5055 0.1724
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0724 1 0.5
Brugia malayi Dihydrofolate reductase 0.0724 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0724 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0724 1 0.5
Echinococcus granulosus dihydrofolate reductase 0.0724 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 120.01 uM Antiproliferative activity against human K562 cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) = 120.01 uM Antiproliferative activity against human K562 cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) = 140.02 uM Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) = 140.02 uM Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) > 200 uM Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) > 200 uM Antiproliferative activity against human C33 cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) > 200 uM Antiproliferative activity against human SW480 cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) > 200 uM Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay ChEMBL. 18035542
IC50 (functional) > 200 uM Antiproliferative activity against human SW480 cells after 72 hrs by MTT assay ChEMBL. 18035542
Q50 (binding) = 14.26 uM Displacement of ethidium bromide from calf thymus DNA ChEMBL. 18035542
Ratio (binding) = 0.9 Ratio of Qmax for calf thymus DNA to Q50 for calf thymus DNA ChEMBL. 18035542

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.

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