Detailed information for compound 1385377

Basic information

Technical information
  • TDR Targets ID: 1385377
  • Name: 2,3-di(phenyl)-N,N-di(propan-2-yl)quinoxaline -6-carboxamide
  • MW: 409.523 | Formula: C27H27N3O
  • H donors: 0 H acceptors: 3 LogP: 5.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N(C(=O)c1ccc2c(c1)nc(c(n2)c1ccccc1)c1ccccc1)C(C)C)C
  • InChi: 1S/C27H27N3O/c1-18(2)30(19(3)4)27(31)22-15-16-23-24(17-22)29-26(21-13-9-6-10-14-21)25(28-23)20-11-7-5-8-12-20/h5-19H,1-4H3
  • InChiKey: SPQPTBCTOYQZSU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-diisopropyl-2,3-di(phenyl)quinoxaline-6-carboxamide
  • N,N-diisopropyl-2,3-di(phenyl)-6-quinoxalinecarboxamide
  • 2,3-Diphenyl-quinoxaline-6-carboxylic acid diisopropylamide
  • BAS 00406118
  • MLS000564004
  • Oprea1_490583
  • ZINC02069940
  • AG-690/36723008
  • Oprea1_226045
  • SMR000174886

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens mucolipin 3 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mucolipin Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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 Retinal dehydrogenase 1, 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
Schistosoma japonicum ko:K04994 mucolipin 3, putative Get druggable targets OG5_129484 All targets in OG5_129484
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
Brugia malayi Coelomocyte uptake defective protein 5 Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis mucolipin 3 Get druggable targets OG5_129484 All targets in OG5_129484
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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
Mycobacterium ulcerans 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_129484 All targets in OG5_129484
Leishmania mexicana 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 braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus mucolipin 3 Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni mucolipin Get druggable targets OG5_129484 All targets in OG5_129484
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) mucolipin 1 Get druggable targets OG5_129484 All targets in OG5_129484
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Schistosoma mansoni hypothetical protein 0.0205 0.0896 0.1432
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0164 0.0242
Onchocerca volvulus 0.1129 0.5963 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0105 0.0167
Schistosoma mansoni hypothetical protein 0.0041 0.0001 0.0001
Loa Loa (eye worm) TK/EGFR protein kinase 0.0162 0.0661 0.1055
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0164 0.0263
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0013 0.0021
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0164 0.0242
Loa Loa (eye worm) dihydrofolate reductase 0.1183 0.6258 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1866 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1129 0.5963 0.9529
Echinococcus multilocularis neuroglian 0.0075 0.0186 0.0276
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0164 0.0263
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0164 0.0242
Brugia malayi jmjC domain containing protein 0.0071 0.0164 0.0262
Brugia malayi jmjC domain containing protein 0.0071 0.0164 0.0262
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0164 0.0263
Echinococcus granulosus thymidylate synthase 0.1129 0.5963 0.9528
Schistosoma mansoni tyrosine kinase 0.0089 0.0265 0.0423
Echinococcus granulosus dihydrofolate reductase 0.1183 0.6258 1
Schistosoma mansoni tyrosine kinase 0.0083 0.023 0.0368
Echinococcus multilocularis epidermal growth factor receptor 0.0089 0.0265 0.0403
Schistosoma mansoni mucolipin 0.0072 0.0171 0.0273
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0177 0.0262
Schistosoma mansoni mucolipin 0.0079 0.0207 0.033
Schistosoma mansoni tyrosine kinase 0.0055 0.0078 0.0125
Onchocerca volvulus Tyrosine kinase homolog 0.0165 0.0677 0.0219
Schistosoma mansoni dihydrofolate reductase 0.1183 0.6258 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0164 0.0262
Entamoeba histolytica hypothetical protein 0.0043 0.0013 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0105 0.0167
Echinococcus granulosus epidermal growth factor receptor 0.0162 0.0661 0.1037
Echinococcus granulosus insulin receptor 0.0055 0.0078 0.0104
Echinococcus granulosus mucolipin 3 0.0079 0.0207 0.031
Schistosoma mansoni tyrosine kinase 0.0089 0.0265 0.0423
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0177 0.0283
Echinococcus multilocularis insulin receptor 0.0055 0.0078 0.0104
Echinococcus multilocularis Immunoglobulin 0.006 0.0102 0.0143
Loa Loa (eye worm) mucolipin 1 0.0079 0.0207 0.0329
Brugia malayi dihydrofolate reductase family protein 0.1183 0.6258 1
Brugia malayi hypothetical protein 0.0537 0.2719 0.4344
Brugia malayi hypothetical protein 0.0043 0.0013 0.002
Echinococcus granulosus Immunoglobulin 0.006 0.0102 0.0143
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0177 0.0283
Loa Loa (eye worm) hypothetical protein 0.006 0.0102 0.0162
Brugia malayi Immunoglobulin I-set domain containing protein 0.0228 0.1027 0.164
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0055 0.0078 0.0104
Schistosoma mansoni tyrosine kinase 0.0083 0.023 0.0368
Echinococcus multilocularis Immunoglobulin 0.006 0.0102 0.0143
Loa Loa (eye worm) hypothetical protein 0.0094 0.0292 0.0466
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1866 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1183 0.6258 1
Echinococcus granulosus geminin 0.0205 0.0896 0.1414
Loa Loa (eye worm) hypothetical protein 0.006 0.0102 0.0162
Schistosoma mansoni nephrin 0.0075 0.0186 0.0297
Echinococcus multilocularis epidermal growth factor receptor 0.0162 0.0661 0.1037
Loa Loa (eye worm) hypothetical protein 0.006 0.0102 0.0162
Schistosoma mansoni tyrosine kinase 0.0083 0.023 0.0368
Schistosoma mansoni hypothetical protein 0.0043 0.0013 0.0021
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0105 0.0167
Schistosoma mansoni cell adhesion molecule 0.0079 0.0209 0.0334
Echinococcus granulosus defective proboscis extension response 0.006 0.0102 0.0143
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1866 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1866 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0102 0.0162
Brugia malayi Dihydrofolate reductase 0.1183 0.6258 1
Loa Loa (eye worm) thymidylate synthase 0.1129 0.5963 0.9529
Loa Loa (eye worm) hypothetical protein 0.006 0.0102 0.0162
Entamoeba histolytica hypothetical protein 0.0043 0.0013 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0079 0.0209 0.0313
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0089 0.0265 0.0403
Echinococcus multilocularis roundabout 2 0.0094 0.0292 0.0447
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.006 0.0102 0.0164
Echinococcus granulosus neuroglian 0.0075 0.0186 0.0276
Entamoeba histolytica hypothetical protein 0.0043 0.0013 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.006 0.0102 0.0164
Echinococcus multilocularis dihydrofolate reductase 0.1183 0.6258 1
Chlamydia trachomatis dihydrofolate reductase 0.1183 0.6258 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0089 0.0265 0.0403
Schistosoma mansoni tyrosine kinase 0.0162 0.0661 0.1056
Brugia malayi hypothetical protein 0.006 0.0102 0.0162
Entamoeba histolytica hypothetical protein 0.0043 0.0013 0.5
Mycobacterium ulcerans thymidylate synthase 0.1129 0.5963 0.9515
Trichomonas vaginalis conserved hypothetical protein 0.0537 0.2719 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0896 0.1432
Brugia malayi Furin-like cysteine rich region family protein 0.0162 0.0661 0.1055
Echinococcus multilocularis 0.0048 0.004 0.0043
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1183 0.6258 1
Echinococcus granulosus roundabout 2 0.0094 0.0292 0.0447
Brugia malayi Immunoglobulin I-set domain containing protein 0.006 0.0102 0.0162
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0105 0.0167
Loa Loa (eye worm) hypothetical protein 0.0079 0.0209 0.0333
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1129 0.5963 0.9515
Echinococcus multilocularis mucolipin 3 0.0079 0.0207 0.031
Schistosoma mansoni tyrosine kinase 0.0055 0.0078 0.0125
Loa Loa (eye worm) TK/INSR protein kinase 0.0055 0.0078 0.0124
Loa Loa (eye worm) hypothetical protein 0.006 0.0102 0.0162
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0177 0.0262
Mycobacterium tuberculosis Hypothetical protein 0.0537 0.2719 0.418
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0055 0.0078 0.0104
Brugia malayi thymidylate synthase 0.1129 0.5963 0.9529
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1183 0.6258 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0292 0.0466
Brugia malayi Fibronectin type III domain containing protein 0.006 0.0102 0.0162
Brugia malayi Coelomocyte uptake defective protein 5 0.0079 0.0207 0.0329
Echinococcus multilocularis thymidylate synthase 0.1129 0.5963 0.9528
Echinococcus multilocularis basement membrane specific heparan sulfate 0.006 0.0102 0.0143
Echinococcus multilocularis geminin 0.0205 0.0896 0.1414
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0228 0.1027 0.164
Schistosoma mansoni vesicular amine transporter 0.006 0.0102 0.0164
Brugia malayi Protein kinase domain containing protein 0.0055 0.0078 0.0124
Echinococcus granulosus twitchin 0.0075 0.0186 0.0276
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0164 0.0242
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1866 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.52 um PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ] ChEMBL. No reference
EC50 (functional) > 29.9 um PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) 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) 18.526 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) 22.3872 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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) = 28.1838 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) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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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