Detailed information for compound 518625

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.557 | Formula: C26H22N6OS
  • H donors: 2 H acceptors: 5 LogP: 4.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(n1)c1sc(nc1c1ccc2c(c1)nccn2)NCc1cccc(c1)C(=O)N
  • InChi: 1S/C26H22N6OS/c1-2-19-7-4-8-21(31-19)24-23(17-9-10-20-22(14-17)29-12-11-28-20)32-26(34-24)30-15-16-5-3-6-18(13-16)25(27)33/h3-14H,2,15H2,1H3,(H2,27,33)(H,30,32)
  • InChiKey: IFRXSCWTNBBXGH-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
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0263 0.1097 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0069 0.0186 0.5
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0048 0.0088 0.0018
Brugia malayi Thioredoxin reductase 0.0069 0.0186 0.0186
Loa Loa (eye worm) ryanodine receptor 0.0317 0.1346 0.1846
Loa Loa (eye worm) hypothetical protein 0.1329 0.608 0.8724
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0089 0.0282 0.0704
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0089 0.0282 0.0441
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.1097 0.2291
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0263 0.1097 0.2529
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0263 0.1097 0.2529
Brugia malayi MIR domain containing protein 0.0184 0.0725 0.0725
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.1097 0.2291
Loa Loa (eye worm) hypothetical protein 0.0089 0.0282 0.03
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0093 0.0302 0.0485
Loa Loa (eye worm) Plcb4 protein 0.0105 0.0356 0.0407
Leishmania major hypothetical protein, conserved 0.0672 0.3009 1
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0099 0.0327 0.017
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0263 0.1097 0.1103
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0263 0.1097 1
Loa Loa (eye worm) hypothetical protein 0.1496 0.6857 0.9853
Onchocerca volvulus 0.0184 0.0725 1
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0263 0.1097 0.1483
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0045 0.0076 0.0076
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0184 0.0725 0.0653
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0051 0.0102 0.0039
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0048 0.0088 0.0088
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0317 0.1346 0.1406
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0989 0.4489 1
Leishmania major trypanothione reductase 0.0069 0.0186 0.0376
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0108 0.0368 0.0506
Plasmodium vivax glutathione reductase, putative 0.0069 0.0186 0.1081
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0263 0.1097 0.1483
Echinococcus multilocularis ryanodine receptor 44f 0.0839 0.3786 1
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0108 0.0368 0.0506
Loa Loa (eye worm) MIR domain-containing protein 0.0184 0.0725 0.0943
Echinococcus granulosus cytohesin 1 0.0099 0.0327 0.0391
Echinococcus multilocularis cytohesin 1 0.0099 0.0327 0.0391
Loa Loa (eye worm) hypothetical protein 0.0089 0.0282 0.03
Plasmodium falciparum fructose-bisphosphate aldolase 0.0263 0.1097 1
Brugia malayi Cytohesin 3 0.0099 0.0327 0.0327
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0263 0.1097 0.2529
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.1097 0.2291
Brugia malayi Variant SH3 domain containing protein 0.0051 0.0102 0.0102
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0263 0.1097 0.2529
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0089 0.0282 0.0441
Trichomonas vaginalis mannosyltransferase 1, putative 0.0184 0.0725 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0069 0.0186 0.016
Plasmodium vivax thioredoxin reductase, putative 0.0069 0.0186 0.1081
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1834 0.8438 1
Trypanosoma cruzi trypanothione reductase, putative 0.0069 0.0186 0.0222
Onchocerca volvulus 0.0144 0.0537 0.4743
Echinococcus granulosus ryanodine receptor 44f 0.0839 0.3786 1
Loa Loa (eye worm) hypothetical protein 0.0839 0.3786 0.5392
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.1097 0.2291
Echinococcus multilocularis stromal cell derived factor 2 0.0184 0.0725 0.1496
Echinococcus granulosus stromal cell derived factor 2 0.0184 0.0725 0.1496
Brugia malayi glutathione reductase 0.0069 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.1517 0.6958 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.1173 0.5348 0.5348
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0263 0.1097 0.2529
Brugia malayi phospholipase C homolog 0.0079 0.0234 0.0234
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1329 0.608 0.7142
Leishmania major fructose-1,6-bisphosphate aldolase 0.0263 0.1097 0.348
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0079 0.0234 0.0058
Brugia malayi fructose-bisphosphate aldolase 1 0.0263 0.1097 0.1097
Leishmania major phospholipase c-like protein 0.0048 0.0088 0.0043
Plasmodium falciparum glutathione reductase 0.0069 0.0186 0.1081
Schistosoma mansoni ryanodine receptor related 0.1173 0.5348 0.6256
Loa Loa (eye worm) hypothetical protein 0.0251 0.104 0.1401
Plasmodium falciparum thioredoxin reductase 0.0069 0.0186 0.1081
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0263 0.1097 0.2529
Toxoplasma gondii thioredoxin reductase 0.0069 0.0186 0.0969
Schistosoma mansoni phospholipase C beta 0.0105 0.0356 0.0206
Echinococcus granulosus ryanodine receptor 44f 0.0651 0.2908 0.756
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0172 0.0672 0.0588
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0105 0.0356 0.0356
Loa Loa (eye worm) hypothetical protein 0.0144 0.0537 0.0671
Loa Loa (eye worm) hypothetical protein 0.0108 0.0368 0.0425
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0263 0.1097 1
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0263 0.1097 0.1103
Loa Loa (eye worm) hypothetical protein 0.0089 0.0282 0.03
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0263 0.1097 1
Entamoeba histolytica MIR domain protein 0.0184 0.0725 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.0651 0.2908 0.756
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0263 0.1097 0.2529
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0989 0.4489 1
Brugia malayi fructose-bisphosphate aldolase 2 0.0263 0.1097 0.1097
Trypanosoma brucei trypanothione reductase 0.0069 0.0186 0.0222
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0263 0.1097 0.2529
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0263 0.1097 0.2291
Loa Loa (eye worm) glutathione reductase 0.0069 0.0186 0.016
Loa Loa (eye worm) cytohesin 3 0.0099 0.0327 0.0365

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 68 % Inhibition of TGFbeta-induced ALK5 in human HaCaT cells assessed as SBE-luciferase activity at 0.1 uM ChEMBL. 18262787
Activity (binding) = 68 % Inhibition of TGFbeta-induced ALK5 in human HaCaT cells assessed as SBE-luciferase activity at 0.1 uM ChEMBL. 18262787
Activity (binding) = 98 % Inhibition of TGFbeta-induced ALK5 in human HaCaT cells assessed as p3TP-luciferase activity at 0.1 uM ChEMBL. 18262787
Activity (binding) = 98 % Inhibition of TGFbeta-induced ALK5 in human HaCaT cells assessed as p3TP-luciferase activity at 0.1 uM ChEMBL. 18262787
Activity (binding) = 99 % Inhibition of TGFbeta-induced ALK5 in human HaCaT cells assessed as ARE-luciferase activity at 0.1 uM ChEMBL. 18262787
Activity (binding) = 99 % Inhibition of TGFbeta-induced ALK5 in human HaCaT cells assessed as ARE-luciferase activity at 0.1 uM ChEMBL. 18262787

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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