Detailed information for compound 1605315

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.371 | Formula: C19H17N5O2
  • H donors: 1 H acceptors: 4 LogP: 1.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/C(=C\1/C(=Nc2n(C1c1cccnc1)ncn2)C)/OCc1ccccc1
  • InChi: 1S/C19H17N5O2/c1-13-16(18(25)26-11-14-6-3-2-4-7-14)17(15-8-5-9-20-10-15)24-19(23-13)21-12-22-24/h2-10,12,17,25H,11H2,1H3/b18-16+
  • InChiKey: UTWSEHRJLNRGFQ-FBMGVBCBSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
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
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein 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
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638

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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.01 0.1728 0.1877
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.1728 1
Schistosoma mansoni succinate semialdehyde dehydrogenase 0.0004 0.0002 0.0002
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0514 0.9206 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0514 0.9206 0.9206
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1252 0.1358
Loa Loa (eye worm) isocitrate dehydrogenase 0.0514 0.9206 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0062 0.1056 0.1147
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1252 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1252 0.136
Entamoeba histolytica tartrate dehydrogenase, putative 0.0062 0.1056 0.6107
Schistosoma mansoni aldehyde dehydrogenase 0.0004 0.0002 0.0002
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0926 0.1006
Echinococcus granulosus succinate semialdehyde dehydrogenase 0.0004 0.0002 0.0002
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0062 0.1056 0.1147
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0926 0.0926
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0514 0.9206 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0514 0.9206 0.9206
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0062 0.1056 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0514 0.9206 1
Echinococcus granulosus aldehyde dehydrogenase family 3 member B1 0.0004 0.0002 0.0002
Brugia malayi Succinate semialdehyde dehydrogenase, mitochondrial precursor 0.0004 0.0002 0.0002
Echinococcus multilocularis succinate semialdehyde dehydrogenase 0.0004 0.0002 0.0002
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0514 0.9206 0.9206
Brugia malayi aldehyde dehydrogenase 0.0004 0.0002 0.0002
Echinococcus granulosus Fatty aldehyde dehydrogenase 0.0004 0.0002 0.0002
Brugia malayi Aldehyde dehydrogenase protein 4 0.0004 0.0002 0.0002
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0062 0.1056 0.1145
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0062 0.1056 0.1056
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0926 0.0926
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1252 0.136
Toxoplasma gondii isocitrate dehydrogenase 0.0514 0.9206 1
Brugia malayi Isocitrate dehydrogenase 0.0514 0.9206 1
Toxoplasma gondii isocitrate dehydrogenase 0.0514 0.9206 1
Brugia malayi Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial precursor 0.0004 0.0002 0.0002
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0062 0.1056 0.1147
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.1728 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0514 0.9206 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0062 0.1056 1
Brugia malayi Probable isocitrate dehydrogenase 0.0062 0.1056 0.1147
Brugia malayi isocitrate dehydrogenase 0.0514 0.9206 1
Echinococcus multilocularis Fatty aldehyde dehydrogenase 0.0004 0.0002 0.0002
Schistosoma mansoni aldehyde dehydrogenase 0.0004 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0004 0.0002 0.0002
Schistosoma mansoni unc-13 (munc13) 0.0062 0.1056 0.1147
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0514 0.9206 0.9206
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0926 0.1006
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0514 0.9206 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0062 0.1056 0.1147
Loa Loa (eye worm) aldehyde dehydrogenase 4 0.0004 0.0002 0.0002
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0926 0.1006
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1252 1
Echinococcus granulosus betaine aldehyde dehydrogenase 0.0004 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0004 0.0002 0.0002
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0514 0.9206 1
Loa Loa (eye worm) aldehyde dehydrogenase 0.0004 0.0002 0.0002
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0514 0.9206 0.9206
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1252 0.1358
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0062 0.1056 0.1056
Giardia lamblia Alcohol dehydrogenase 0.0004 0.0002 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0926 0.0926
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1252 0.1358
Schistosoma mansoni aldehyde dehydrogenase 0.0004 0.0002 0.0002
Schistosoma mansoni aldehyde dehydrogenase 0.0004 0.0002 0.0002
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0062 0.1056 0.8434
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0062 0.1056 0.1147
Leishmania major isocitrate dehydrogenase, putative 0.0062 0.1056 0.1145
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0062 0.1056 0.1056
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0062 0.1056 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0514 0.9206 1
Treponema pallidum gamma-glutamyl phosphate reductase 0.0004 0.0002 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1056 0.1147
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0926 0.1006
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1252 0.1252
Echinococcus multilocularis aldehyde dehydrogenase family 3 member B1 0.0004 0.0002 0.0002
Onchocerca volvulus Aldehyde dehydrogenase homolog 0.0004 0.0002 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0062 0.1056 0.1056
Schistosoma mansoni hypothetical protein 0.0004 0.0002 0.0002
Schistosoma mansoni delta 1-pyrroline-5-carboxylate synthetase 0.0004 0.0002 0.0002
Echinococcus multilocularis betaine aldehyde dehydrogenase 0.0004 0.0002 0.0002
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1252 1
Loa Loa (eye worm) delta-1-pyrroline-5-carboxylate dehydrogenase 0.0004 0.0002 0.0002
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0514 0.9206 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0514 0.9206 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0062 0.1056 0.1147
Schistosoma mansoni isocitrate dehydrogenase 0.0062 0.1056 0.1147
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1252 0.1252
Schistosoma mansoni aldehyde dehydrogenase 0.0004 0.0002 0.0002
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0514 0.9206 0.9206
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0926 0.0926
Echinococcus multilocularis succinate semialdehyde dehydrogenase 0.0004 0.0002 0.0002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0926 0.1006

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0041 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds that Act as Potentiators of the Vanilloid Receptor 1: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.122 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) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 100 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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