Detailed information for compound 1335998

Basic information

Technical information
  • TDR Targets ID: 1335998
  • Name: N-cyclopropyl-2-[(8-methoxy-5H-[1,2,4]triazin o[5,6-b]indol-3-yl)sulfanyl]acetamide
  • MW: 329.377 | Formula: C15H15N5O2S
  • H donors: 2 H acceptors: 4 LogP: 1.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c1nnc(nc1[nH]2)SCC(=O)NC1CC1
  • InChi: 1S/C15H15N5O2S/c1-22-9-4-5-11-10(6-9)13-14(17-11)18-15(20-19-13)23-7-12(21)16-8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,16,21)(H,17,18,20)
  • InChiKey: ZFDYXVHIJIGBNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclopropyl-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetamide
  • N-cyclopropyl-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamide
  • N-Cyclopropyl-2-(6-methoxy-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
  • ZINC01366275
  • ASN 06018198

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0302 0.0302
Brugia malayi PHD-finger family protein 0.0035 0.0302 0.0302
Plasmodium vivax hypothetical protein, conserved 0.0012 0.0002 0.006
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0097 0.0097
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.1316 0.1316
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0302 1
Schistosoma mansoni hypothetical protein 0.0035 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0218 0.2617 0.2617
Echinococcus multilocularis muscleblind protein 0.018 0.214 0.214
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0097 0.0097
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0097 0.0097
Leishmania major hypothetical protein, conserved 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.214 0.214
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0396 0.0396
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0801 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0097 0.0097
Loa Loa (eye worm) hypothetical protein 0.0041 0.0377 0.0377
Schistosoma mansoni serine/threonine protein kinase 0.0801 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0618 0.0618
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0618 0.0618
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0396 0.0396
Schistosoma mansoni hypothetical protein 0.0019 0.0097 0.0097
Loa Loa (eye worm) hypothetical protein 0.018 0.214 0.214
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0801 1 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0477 0.0477
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0377 0.0377
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0012 0.0002 1
Brugia malayi jmjC domain containing protein 0.0043 0.0396 0.0396
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0012 0.0002 0.0002
Toxoplasma gondii PHD-finger domain-containing protein 0.0012 0.0002 0.006
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0011 0 0.5
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1016 0.1016
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0777 0.0777
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0477 0.0477
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0302 1
Schistosoma mansoni hypothetical protein 0.0012 0.0002 0.0002
Brugia malayi Muscleblind-like protein 0.018 0.214 0.214
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0012 0.0002 0.0002
Echinococcus granulosus muscleblind protein 0.018 0.214 0.214
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0012 0.0002 0.006
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0302 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.1316 0.1316
Brugia malayi PHD-finger family protein 0.0012 0.0002 0.0002
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0097 0.0097
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0097 0.0097
Brugia malayi jmjC domain containing protein 0.0115 0.1316 0.1316
Echinococcus multilocularis GPCR, family 2 0.0019 0.0097 0.0097
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0097 0.0097
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0618 0.0618
Loa Loa (eye worm) hypothetical protein 0.0035 0.0302 0.0302
Brugia malayi N-terminal motif family protein 0.0218 0.2617 0.2617
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 0.2617 1
Schistosoma mansoni hypothetical protein 0.0019 0.0097 0.0097
Echinococcus granulosus GPCR family 2 0.0019 0.0097 0.0097
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0097 0.0097
Brugia malayi AF-10 protein 0.0012 0.0002 0.0002
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0302 0.0302
Brugia malayi Bromodomain containing protein 0.0035 0.0302 0.0302
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0302 0.0302
Echinococcus multilocularis muscleblind protein 1 0.018 0.214 0.214
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0801 1 1
Brugia malayi F/Y-rich N-terminus family protein 0.0012 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0041 0.0377 0.0377
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0396 0.0396
Giardia lamblia PHD finger protein 15 0.0035 0.0302 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0618 0.0618
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0012 0.0002 0.006
Loa Loa (eye worm) hypothetical protein 0.0019 0.0097 0.0097
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0012 0.0002 1
Echinococcus granulosus peregrin 0.0035 0.0302 0.0302
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0396 0.0396
Plasmodium falciparum phd finger protein, putative 0.0035 0.0302 1
Loa Loa (eye worm) hypothetical protein 0.006 0.062 0.062
Echinococcus multilocularis peregrin 0.0035 0.0302 0.0302
Schistosoma mansoni hypothetical protein 0.0019 0.0097 0.0097
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0396 0.0396

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 2.8184 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 75.193 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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