Detailed information for compound 835190

Basic information

Technical information
  • TDR Targets ID: 835190
  • Name: N-(3-methoxypropyl)-4-oxo-4-[2-(2-phenyl-[1,2 ,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl] butanamide
  • MW: 447.49 | Formula: C23H25N7O3
  • H donors: 3 H acceptors: 5 LogP: 2.31 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c2n1nc(n2)c1ccccc1
  • InChi: 1S/C23H25N7O3/c1-33-15-7-14-24-19(31)12-13-20(32)27-28-23-25-18-11-6-5-10-17(18)22-26-21(29-30(22)23)16-8-3-2-4-9-16/h2-6,8-11H,7,12-15H2,1H3,(H,24,31)(H,25,28)(H,27,32)
  • InChiKey: FQAOKDLJUOIMDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-methoxypropyl)-4-oxo-4-[N'-(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazino]butanamide
  • 4-keto-N-(3-methoxypropyl)-4-[N'-(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazino]butyramide
  • C600-0056
  • NCGC00110402-01
  • MLS000582496
  • N-(3-methoxypropyl)-4-oxo-4-[2-(2-phenyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazino]butanamide
  • SMR000206482

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0123 0.2987 0.2987
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0207 0.5835 0.5835
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0207 0.5835 0.5835
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.009 0.1857 0.1857
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0291 0.8658 1
Entamoeba histolytica hypothetical protein 0.0152 0.3977 0.6817
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.009 0.1857 0.1857
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.009 0.1857 0.3183
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0268 0.789 0.9113
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.009 0.1857 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0207 0.5835 0.5835
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0068 0.1129 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0207 0.5835 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0035 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0119 0.2848 0.4881
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0268 0.789 0.9113
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0184 0.5043 0.8642
Loa Loa (eye worm) hypothetical protein 0.0268 0.789 0.789
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0083 0.1639 0.1639
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0207 0.5835 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0035 0 0.5
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0035 0 0.5
Loa Loa (eye worm) glutaminase 2 0.033 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.009 0.1857 0.1857
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.009 0.1857 0.1857
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0152 0.3977 0.6817
Loa Loa (eye worm) phosphatidylinositol 3 0.0082 0.1588 0.1588
Loa Loa (eye worm) glutaminase 0.033 1 1
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0035 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0199 0.5566 0.9539
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0035 0 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0123 0.2987 0.2987
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0189 0.5205 0.5205
Mycobacterium ulcerans glutaminase 0.033 1 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0082 0.1588 0.2722
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.009 0.1857 0.3183
Schistosoma mansoni glutaminase 0.033 1 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0291 0.8658 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0291 0.8658 0.8658
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0207 0.5835 1
Loa Loa (eye worm) phosphatidylinositol 3-kinase catalytic subunit gamma 0.0099 0.2163 0.2163
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0035 0 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0207 0.5835 0.5835
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0273 0.8053 0.8053
Loa Loa (eye worm) phosphatidylinositol 3 0.0236 0.6801 0.6801

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.546 uM PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) = 11.653 uM PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718] ChEMBL. No reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 88.8 uM PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 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) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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