Detailed information for compound 509456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.437 | Formula: C21H21N7O2
  • H donors: 2 H acceptors: 3 LogP: 2.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/N=C/c1c(ncnc1N)Nc1ccc2c(c1)cnn2Cc1cccc(c1)OC
  • InChi: 1S/C21H21N7O2/c1-29-17-5-3-4-14(8-17)12-28-19-7-6-16(9-15(19)10-25-28)27-21-18(11-26-30-2)20(22)23-13-24-21/h3-11,13H,12H2,1-2H3,(H3,22,23,24,27)/b26-11+
  • InChiKey: DAMRZPASBIZHRF-KBKYJPHKSA-N  


Substructure search Similarity search

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 epidermal growth factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0469 0.0469
Echinococcus multilocularis tar DNA binding protein 0.0067 0.3379 0.3379
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0109 0.0109
Plasmodium vivax glutathione reductase, putative 0.005 0.2396 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0025 0.0971 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0505 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0109 0.0109
Schistosoma mansoni tyrosine kinase 0.0097 0.5143 0.5143
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0505 0.0505
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0017 0.0505 0.0186
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0017 0.0496 0.0137
Leishmania major trypanothione reductase 0.005 0.2396 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.2396 0.3025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2302 0.2302
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0017 0.0505 0.0056
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0109 0.0109
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0468 0.0468
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0505 0.5
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0017 0.0505 0.1733
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3379 0.3379
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0017 0.0505 0.1033
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.3379 0.3379
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0113 0.6104 0.8844
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0017 0.0505 0.0186
Schistosoma mansoni tyrosine kinase 0.018 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0468 0.0468
Mycobacterium tuberculosis Probable reductase 0.0113 0.6104 0.8844
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3379 0.3379
Schistosoma mansoni tyrosine kinase 0.0058 0.2857 0.2857
Echinococcus multilocularis GPCR, family 2 0.0017 0.0468 0.0468
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0505 0.1033
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0017 0.0505 0.1733
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0469 0.0469
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0505 0.1033
Brugia malayi MH2 domain containing protein 0.0125 0.681 0.681
Toxoplasma gondii NADPH-glutathione reductase 0.0017 0.0505 0.1733
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2302 0.2302
Echinococcus granulosus bloom syndrome protein 0.0025 0.0971 0.0971
Schistosoma mansoni hypothetical protein 0.0178 0.9874 0.9874
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.0484 0.164
Schistosoma mansoni tyrosine kinase 0.0058 0.2857 0.2857
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.2553 0.2553
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.5143 0.5143
Echinococcus granulosus GPCR family 2 0.0017 0.0468 0.0468
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.5143 0.5143
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0469 0.0469
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2302 0.2302
Schistosoma mansoni tyrosine kinase 0.0096 0.5083 0.5083
Mycobacterium tuberculosis Probable oxidoreductase 0.0126 0.6841 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0469 0.0863
Brugia malayi TAR-binding protein 0.0067 0.3379 0.3379
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0469 0.0469
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0469 0.0469
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0505 0.0505
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0013 0.0239 0.0239
Schistosoma mansoni hypothetical protein 0.0017 0.0468 0.0468
Loa Loa (eye worm) thioredoxin reductase 0.005 0.2396 0.2396
Toxoplasma gondii thioredoxin reductase 0.005 0.2396 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1588 0.1588
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1588 0.1588
Schistosoma mansoni tyrosine kinase 0.0096 0.5083 0.5083
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0505 0.1033
Schistosoma mansoni hypothetical protein 0.0017 0.0468 0.0468
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0505 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0469 0.0863
Echinococcus multilocularis geminin 0.0178 0.9874 0.9874
Loa Loa (eye worm) RNA binding protein 0.0067 0.3379 0.3379
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0113 0.6104 0.8844
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0126 0.6841 1
Treponema pallidum NADH oxidase 0.0017 0.0505 0.5
Loa Loa (eye worm) TAR-binding protein 0.0067 0.3379 0.3379
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.3379 0.3379
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0469 0.0469
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2302 0.2302
Plasmodium falciparum glutathione reductase 0.0017 0.0505 0.1733
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0052 0.2553 0.2553
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0468 0.0468
Schistosoma mansoni DNA helicase recq5 0.001 0.0109 0.0109
Plasmodium falciparum thioredoxin reductase 0.005 0.2396 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0109 0.0109
Brugia malayi Thioredoxin reductase 0.005 0.2396 0.2396
Echinococcus granulosus epidermal growth factor receptor 0.018 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0468 0.0468
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0109 0.0000000012075
Echinococcus granulosus tar DNA binding protein 0.0067 0.3379 0.3379
Schistosoma mansoni DNA helicase recq1 0.001 0.0109 0.0109
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0469 0.0469
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.681 0.681
Loa Loa (eye worm) hypothetical protein 0.001 0.0109 0.0109
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0013 0.0239 0.0239
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0126 0.6841 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.2857 0.2857
Echinococcus multilocularis epidermal growth factor receptor 0.018 1 1
Echinococcus multilocularis bloom syndrome protein 0.0025 0.0971 0.0971
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0505 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2302 0.2302
Trichomonas vaginalis DNA helicase recq, putative 0.0025 0.0971 1
Brugia malayi glutathione reductase 0.005 0.2396 0.2396
Brugia malayi Protein kinase domain containing protein 0.0058 0.2857 0.2857
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0505 0.5
Brugia malayi RNA binding protein 0.0067 0.3379 0.3379
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.2396 0.2396
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0469 0.0863
Schistosoma mansoni hypothetical protein 0.0178 0.9874 0.9874
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0505 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0468 0.0468
Schistosoma mansoni tyrosine kinase 0.0096 0.5083 0.5083
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.2857 0.2857
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0505 0.1033
Schistosoma mansoni hypothetical protein 0.0017 0.0468 0.0468
Loa Loa (eye worm) glutathione reductase 0.005 0.2396 0.2396
Brugia malayi Bloom's syndrome protein homolog 0.0025 0.0971 0.0971
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0109 0.0109
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0109 0.0109
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0468 0.0468
Plasmodium falciparum thioredoxin reductase 0.0017 0.0505 0.1733
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0469 0.1576
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0505 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2302 0.2302
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0468 0.0468
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0505 0.0505
Loa Loa (eye worm) RecQ helicase 0.0025 0.0971 0.0971
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0505 0.3185
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.2553 0.2553
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.2396 0.2396
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0109 0.0109
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3379 0.3379
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0017 0.0505 0.1733
Trypanosoma cruzi trypanothione reductase, putative 0.0017 0.0505 0.1033
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2302 0.2302
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0469 0.1576
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3379 0.3379
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 1 1
Trypanosoma brucei trypanothione reductase 0.005 0.2396 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.0793 0.2991
Echinococcus granulosus insulin receptor 0.0058 0.2857 0.2857
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0017 0.0505 0.1033
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0505 0.1033
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.2553 0.2553
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0113 0.6104 0.8844
Echinococcus granulosus geminin 0.0178 0.9874 0.9874
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0287 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0113 0.6104 0.8844
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.0662 0.0662
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2302 0.2302
Echinococcus multilocularis insulin receptor 0.0058 0.2857 0.2857
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0469 0.0863
Plasmodium falciparum glutathione reductase 0.005 0.2396 1
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0469 0.1576
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.681 0.681
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0505 0.3185
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0468 0.0468
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0469 0.0863
Echinococcus multilocularis 0.0056 0.2751 0.2751
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.2857 0.2857
Loa Loa (eye worm) hypothetical protein 0.0017 0.0468 0.0468
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0505 0.0505
Schistosoma mansoni tyrosine kinase 0.0097 0.5143 0.5143
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.5143 0.5143
Schistosoma mansoni tar DNA-binding protein 0.0067 0.3379 0.3379
Plasmodium vivax thioredoxin reductase, putative 0.005 0.2396 1
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.2396 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2302 0.2302
Loa Loa (eye worm) hypothetical protein 0.0127 0.6898 0.6898
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0113 0.6104 0.8844
Schistosoma mansoni hypothetical protein 0.0036 0.1588 0.1588
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0505 0.1033
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0505 0.1033
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0126 0.6841 1
Brugia malayi isocitrate dehydrogenase 0.0017 0.0469 0.0469
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0469 0.0469

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of ErbB2 (unknown origin) ChEMBL. 18508264
IC50 (binding) 0 Inhibition of ErbB2 (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.267 uM Inhibition of EGFR (unknown origin) ChEMBL. 18508264
IC50 (binding) = 0.267 uM Inhibition of EGFR (unknown origin) ChEMBL. 18508264

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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