Detailed information for compound 1281015

Basic information

Technical information
  • TDR Targets ID: 1281015
  • Name: methyl 3-methyl-2-[[2-[(5-prop-2-enyl-[1,2,4] triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]ami no]butanoate
  • MW: 413.493 | Formula: C20H23N5O3S
  • H donors: 1 H acceptors: 5 LogP: 3.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c2ccccc2c2c1nc(SCC(=O)NC(C(=O)OC)C(C)C)nn2
  • InChi: 1S/C20H23N5O3S/c1-5-10-25-14-9-7-6-8-13(14)17-18(25)22-20(24-23-17)29-11-15(26)21-16(12(2)3)19(27)28-4/h5-9,12,16H,1,10-11H2,2-4H3,(H,21,26)
  • InChiKey: SYKGCJIGRJXLTP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-[[2-[(5-allyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]-3-methyl-butanoate
  • 2-[[2-[(5-allyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-oxoethyl]amino]-3-methylbutanoic acid methyl ester
  • 2-[[2-[(5-allyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetyl]amino]-3-methyl-butyric acid methyl ester
  • methyl 3-methyl-2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanoylamino]butanoate
  • MLS000878776
  • MLS000094963
  • SMR000030514
  • STK125979

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0324 0.146 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.0193 0.0149
Brugia malayi hypothetical protein 0.0324 0.146 0.1293
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0075 0.0125 0.0081
Brugia malayi Carboxylesterase family protein 0.0324 0.146 0.1293
Brugia malayi Carboxylesterase family protein 0.0324 0.146 0.1293
Brugia malayi Carboxylesterase family protein 0.1918 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1918 1 1
Onchocerca volvulus 0.0324 0.146 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0324 0.146 0.1423
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1918 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0324 0.146 0.1359
Schistosoma mansoni gabp alpha 0.0087 0.0193 0.0149
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0117 0.0073
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.0662 0.0621
Trichomonas vaginalis spcc417.12 protein, putative 0.0324 0.146 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0324 0.146 0.1423
Echinococcus multilocularis BC026374 protein (S09 family) 0.0324 0.146 0.1359
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.0193 0.0193
Loa Loa (eye worm) hypothetical protein 0.0324 0.146 0.1423
Schistosoma mansoni acetylcholinesterase 0.0324 0.146 0.1423
Schistosoma mansoni gliotactin 0.0324 0.146 0.1423
Loa Loa (eye worm) hypothetical protein 0.0324 0.146 0.1423
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0324 0.146 0.1423
Loa Loa (eye worm) fli-1 protein 0.0265 0.1147 0.1107
Brugia malayi Carboxylesterase family protein 0.0324 0.146 0.1293
Loa Loa (eye worm) hypothetical protein 0.1918 1 1
Echinococcus granulosus carboxylesterase 5A 0.1918 1 1
Loa Loa (eye worm) carboxylesterase 0.0324 0.146 0.1423
Echinococcus granulosus acetylcholinesterase 0.1918 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0324 0.146 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.146 0.1423
Brugia malayi Fli-1 protein 0.0265 0.1147 0.0973
Onchocerca volvulus 0.0324 0.146 1
Echinococcus multilocularis acetylcholinesterase 0.1918 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0324 0.146 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0324 0.146 0.146
Echinococcus granulosus BC026374 protein S09 family 0.0324 0.146 0.146
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0662 0.0551
Echinococcus multilocularis acetylcholinesterase 0.1918 1 1
Echinococcus multilocularis tumor protein p63 0.0408 0.191 0.1815
Loa Loa (eye worm) hypothetical protein 0.0324 0.146 0.1423
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.0193 0.0077
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0324 0.146 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0324 0.146 0.1359
Loa Loa (eye worm) hypothetical protein 0.0324 0.146 0.1423
Onchocerca volvulus 0.0324 0.146 1
Onchocerca volvulus 0.0324 0.146 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0324 0.146 0.1423
Mycobacterium ulcerans carboxylesterase, LipT 0.0324 0.146 1
Echinococcus granulosus acetylcholinesterase 0.1918 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1918 1 1
Loa Loa (eye worm) carboxylesterase 0.0324 0.146 0.1423
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0324 0.146 1
Echinococcus multilocularis neuroligin 0.0324 0.146 0.1359
Brugia malayi Carboxylesterase family protein 0.0324 0.146 0.1293
Echinococcus granulosus neuroligin 0.0324 0.146 0.146
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0662 0.0478
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0636 0.0636
Echinococcus granulosus tumor protein p63 0.0408 0.191 0.191
Loa Loa (eye worm) hypothetical protein 0.0324 0.146 0.1423
Loa Loa (eye worm) hypothetical protein 0.0324 0.146 0.1423
Schistosoma mansoni neuroligin 3 (S09 family) 0.0324 0.146 0.1423
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0117 0.5
Loa Loa (eye worm) carboxylesterase 0.1918 1 1
Loa Loa (eye worm) hypothetical protein 0.1918 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0117 0.0073
Loa Loa (eye worm) acetyltransferase 0.0175 0.0662 0.0621
Echinococcus granulosus para nitrobenzyl esterase 0.0324 0.146 0.146
Schistosoma mansoni ets-related 0.0265 0.1147 0.1107
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0117 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6573 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) 0.7079 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 5011.8723 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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