Detailed information for compound 1785588

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.459 | Formula: C24H16F2N2S
  • H donors: 0 H acceptors: 1 LogP: 6.7 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1ccc(n1c1ccc(cc1)c1sc2c(n1)ccc(c2)F)C
  • InChi: 1S/C24H16F2N2S/c1-15-2-13-22(16-3-7-18(25)8-4-16)28(15)20-10-5-17(6-11-20)24-27-21-12-9-19(26)14-23(21)29-24/h2-14H,1H3
  • InChiKey: DVNKZIMXDQTRSF-UHFFFAOYSA-N  


Substructure search Similarity search

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 0.3611 0.5189 1
Trichomonas vaginalis conserved hypothetical protein 0.0199 0 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.4117 0.5959 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.304 0.432 0.725
Schistosoma mansoni jumonji domain containing protein 0.0201 0.0002 0.0002
Schistosoma mansoni sex comb on midleg homolog 0.2099 0.2889 0.2889
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.2585 0.3628 0.6089
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0213 0.0022 0.0022
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0757 0.0848 0.1424
Echinococcus multilocularis polycomb protein SCMH1 0.2099 0.2889 0.4848
Schistosoma mansoni jumonji/arid domain-containing protein 0.0735 0.0815 0.0815
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0256 0.0086 0.3694
Brugia malayi mbt repeat family protein 0.3611 0.5189 1
Giardia lamblia Kinesin-13 0.0199 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0735 0.0815 0.0815
Loa Loa (eye worm) hypothetical protein 0.0757 0.0848 0.1635
Trypanosoma cruzi Kinesin-13 5, putative 0.0199 0 0.5
Echinococcus multilocularis histone acetyltransferase myst3 0.0322 0.0186 0.0313
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0901 0.1068 0.1792
Echinococcus granulosus lysine specific demethylase 5A 0.0735 0.0815 0.1367
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.3611 0.5189 1
Echinococcus multilocularis tumor protein p63 0.0332 0.0203 0.034
Echinococcus multilocularis chromobox protein 2 0.1557 0.2065 0.3464
Brugia malayi CHD4 protein 0.0213 0.0022 0.0042
Schistosoma mansoni myelin transcription factor 1 myt1 0.0757 0.0848 0.0848
Schistosoma mansoni hypothetical protein 0.2585 0.3628 0.3628
Schistosoma mansoni sex comb on midleg homolog 0.2099 0.2889 0.2889
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.304 0.432 0.432
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0901 0.1068 0.1792
Loa Loa (eye worm) CHromoDomain protein family member 0.0213 0.0022 0.0042
Echinococcus granulosus polycomb protein SCMH1 0.2099 0.2889 0.4848
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0213 0.0022 0.0036
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0757 0.0848 0.1635
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0213 0.0022 0.0036
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0201 0.0002 0.0004
Echinococcus granulosus SAM and MBT domain containing protein 0.304 0.432 0.725
Trypanosoma brucei Present in the outer mitochondrial membrane proteome 24 0.0199 0 0.5
Loa Loa (eye worm) mbt repeat family protein 0.2184 0.3019 0.5818
Echinococcus granulosus tumor protein p63 0.0332 0.0203 0.034
Trypanosoma brucei SAM domain (Sterile alpha motif), putative 0.0199 0 0.5
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0199 0 0.5
Giardia lamblia Giardia trophozoite antigen GTA-1 0.0199 0 0.5
Trichomonas vaginalis cgi-62, putative 0.0199 0 0.5
Echinococcus granulosus chromobox protein 2 0.1557 0.2065 0.3464
Plasmodium falciparum JmjC domain-containing protein, putative 0.023 0.0046 0.5
Brugia malayi jmjC domain containing protein 0.1082 0.1343 0.2588
Plasmodium vivax JmjC domain containing protein 0.023 0.0046 1
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.2585 0.3628 0.6089
Echinococcus granulosus endonuclease exonuclease phosphatase 0.4117 0.5959 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0612 0.0628 0.1055
Trypanosoma cruzi hypothetical protein 0.0199 0 0.5
Loa Loa (eye worm) MBCTL1 0.0757 0.0848 0.1635
Schistosoma mansoni chromobox protein 0.1557 0.2065 0.2065
Loa Loa (eye worm) jmjC domain-containing protein 0.1082 0.1343 0.2588
Echinococcus granulosus histone acetyltransferase myst3 0.0322 0.0186 0.0313
Brugia malayi jmjC domain containing protein 0.0201 0.0002 0.0005
Toxoplasma gondii PLU-1 family protein 0.0347 0.0225 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0757 0.0848 0.1424
Schistosoma mansoni phd finger protein 0.0322 0.0186 0.0186
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0201 0.0002 0.0004
Echinococcus granulosus histone acetyltransferase MYST2 0.0757 0.0848 0.1424
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0798 0.0911 0.1528
Brugia malayi mbt repeat family protein 0.2184 0.3019 0.5818
Onchocerca volvulus 0.2383 0.3322 0.6402
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0757 0.0848 0.1424
Trypanosoma cruzi Kinesin-13 5, putative 0.0199 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.06 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay ChEMBL. 23999041
IC50 (ADMET) = 37.77 uM Cytotoxicity against human MCF10A cells after 72 hrs by MTT assay ChEMBL. 23999041

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23999041

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

No literature references available for this target.

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