Detailed information for compound 353146

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.501 | Formula: C22H21N5S
  • H donors: 1 H acceptors: 3 LogP: 5.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(NCCc2ccccc2)c2c(n1)n(/C=C\c1ccccc1)nc2
  • InChi: 1S/C22H21N5S/c1-28-22-25-20(23-14-12-17-8-4-2-5-9-17)19-16-24-27(21(19)26-22)15-13-18-10-6-3-7-11-18/h2-11,13,15-16H,12,14H2,1H3,(H,23,25,26)/b15-13-
  • InChiKey: DUXDISAWDNYZOU-SQFISAMPSA-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
Plasmodium vivax SET domain protein, putative 0.0015 0.0054 0.0054
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0009 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0255 0.2131 0.2131
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0009 0.0006 0.0006
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0009 0.0006 0.0137
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0015 0.0054 0.019
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0023 0.0124 0.0436
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0015 0.0054 0.0054
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0104 0.0823 0.0823
Schistosoma mansoni ap endonuclease 0.0009 0.0006 0.0023
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0023 0.0123 0.0432
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0474 0.1668
Mycobacterium tuberculosis Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing]) 0.0023 0.0124 0.2616
Trypanosoma brucei GMP synthase [glutamine-hydrolysing] 0.0009 0.0005 0.0387
Mycobacterium ulcerans NAD synthetase 0.0023 0.0124 0.2541
Onchocerca volvulus 0.0118 0.0947 1
Plasmodium vivax glutamine-dependent NAD(+) synthetase, putative 0.0023 0.0124 0.0124
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0474 0.2194
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0023 0.0123 0.0568
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0023 0.0123 0.0432
Trypanosoma cruzi NAD+ synthase, putative 0.0023 0.0124 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0015 0.0054 0.019
Loa Loa (eye worm) hypothetical protein 0.0156 0.1275 0.1275
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.1166 1 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0255 0.2131 0.2131
Trypanosoma cruzi NAD+ synthase, putative 0.0023 0.0124 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0009 0.0006 0.0523
Plasmodium vivax macrophage migration inhibitory factor, putative 0.1166 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0009 0.0006 0.0523
Loa Loa (eye worm) hypothetical protein 0.0079 0.0606 0.0606
Giardia lamblia Macrophage migration inhibitory factor 0.1166 1 1
Echinococcus granulosus integrin alpha ps 0.0151 0.1233 0.5705
Echinococcus multilocularis integrin alpha 3 0.0259 0.2161 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0023 0.0123 0.0432
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0009 0.0006 0.0006
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0009 0.0006 0.003
Brugia malayi Pre-SET motif family protein 0.0104 0.0823 0.0823
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.1166 1 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.2215 0.2215
Brugia malayi exodeoxyribonuclease III family protein 0.0009 0.0006 0.0006
Echinococcus multilocularis muscleblind protein 1 0.0156 0.1275 0.5901
Toxoplasma gondii bifunctional GMP synthase/glutamine amidotransferase protein 0.0009 0.0005 0.0005
Schistosoma mansoni integrin alpha 0.0337 0.2842 1
Echinococcus multilocularis GMP synthase (glutamine hydrolyzing) 0.0009 0.0005 0.0022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0023 0.0123 0.0123
Echinococcus granulosus histone lysine methyltransferase setb 0.0015 0.0054 0.025
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0497 0.4223 0.4223
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0009 0.0006 0.0006
Echinococcus multilocularis integrin alpha ps 0.0151 0.1233 0.5705
Schistosoma mansoni integrin alpha-ps 0.0079 0.0606 0.2133
Trichomonas vaginalis nh(3)-dependent NAD(+) synthetase, putative 0.0023 0.0124 0.0118
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0009 0.0006 0.0523
Giardia lamblia NH3-dependent NAD+ synthetase 0.0023 0.0124 0.0118
Entamoeba histolytica NAD synthetase, putative 0.0023 0.0124 0.0118
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0497 0.4223 0.4223
Plasmodium falciparum glutamine-dependent NAD(+) synthetase, putative 0.0023 0.0124 0.0124
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0474 1
Trypanosoma brucei NAD+ synthase, putative 0.0023 0.0124 1
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0474 0.1668
Leishmania major NAD synthase, putative 0.0023 0.0124 0.0124
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0474 1
Schistosoma mansoni GMP synthetase 0.0009 0.0005 0.0017
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0009 0.0006 0.0036
Brugia malayi Muscleblind-like protein 0.0156 0.1275 0.1275
Toxoplasma gondii glutamine-dependent NAD(+) synthetase protein, putative 0.0023 0.0124 0.0124
Plasmodium falciparum GMP synthase [glutamine-hydrolyzing] 0.0009 0.0005 0.0005
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0023 0.0123 0.0568
Echinococcus multilocularis integrin alpha ps 0.0073 0.0552 0.2555
Loa Loa (eye worm) macrophage migration inhibitory factor 0.1166 1 1
Echinococcus granulosus integrin alpha 3 0.0259 0.2161 1
Trichomonas vaginalis set domain proteins, putative 0.0118 0.0947 0.0941
Echinococcus granulosus GMP synthase glutamine hydrolyzing 0.0009 0.0005 0.0022
Loa Loa (eye worm) hypothetical protein 0.0073 0.0552 0.0552
Echinococcus multilocularis integrin alpha ps 0.0151 0.1233 0.5705
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0014 0.0045 0.0157
Echinococcus granulosus muscleblind protein 0.0156 0.1275 0.5901
Loa Loa (eye worm) integrin alpha pat-2 0.052 0.4421 0.4421
Loa Loa (eye worm) hypothetical protein 0.0009 0.0005 0.0005
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0474 0.2194
Treponema pallidum NAD synthetase 0.0023 0.0124 1
Leishmania major GMP synthase, putative,glutamine amidotransferase, putative 0.0009 0.0005 0.0005
Schistosoma mansoni ap endonuclease 0.0009 0.0006 0.0023
Brugia malayi Pre-SET motif family protein 0.0015 0.0054 0.0054
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0023 0.0123 0.0568
Brugia malayi Integrin alpha pat-2 precursor 0.0337 0.2842 0.2842
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0015 0.0054 0.019
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0009 0.0006 0.003
Loa Loa (eye worm) hypothetical protein 0.0186 0.1534 0.1534
Echinococcus granulosus integrin alpha ps 0.0073 0.0552 0.2555
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.1166 1 1
Echinococcus multilocularis muscleblind protein 0.0156 0.1275 0.5901
Toxoplasma gondii exonuclease III APE 0.0009 0.0006 0.0006
Plasmodium vivax GMP synthetase, putative 0.0009 0.0005 0.0005
Leishmania major macrophage migration inhibitory factor-like protein 0.1166 1 1
Brugia malayi GMP synthase 0.0009 0.0005 0.0005
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0474 1
Schistosoma mansoni hypothetical protein 0.0073 0.0552 0.1943
Trichomonas vaginalis conserved hypothetical protein 0.1166 1 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.1275 0.1275
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0023 0.0123 0.0123
Schistosoma mansoni integrin alpha-ps 0.0151 0.1233 0.4338
Plasmodium falciparum macrophage migration inhibitory factor 0.1166 1 1
Leishmania major macrophage migration inhibitory factor-like protein 0.1166 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0015 0.0054 0.025
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0474 0.0474
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0015 0.0054 0.019
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0009 0.0006 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0474 0.0474
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0014 0.0049 0.0228
Mycobacterium leprae PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING]) 0.0023 0.0124 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0015 0.0054 0.025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0023 0.0123 0.0568
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0474 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Cytotoxicity against A431cells ChEMBL. 16509573
Activity (functional) 0 Cytotoxicity against 8701-BC cells ChEMBL. 16509573
IC50 (functional) = 53.9 uM Antiproliferative activity against A431 cells ChEMBL. 16509573
IC50 (functional) = 53.9 uM Antiproliferative activity against A431 cells ChEMBL. 16509573
IC50 (functional) = 95.1 uM Antiproliferative activity against 8701-BC cells ChEMBL. 16509573
IC50 (functional) = 95.1 uM Antiproliferative activity against 8701-BC cells ChEMBL. 16509573
Ki (binding) Inhibitory activity against Src in cell free assay ChEMBL. 16509573
Ki (binding) 0 Inhibitory activity against Src in cell free assay ChEMBL. 16509573

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.

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