Detailed information for compound 1681840

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.436 | Formula: C21H19N9
  • H donors: 1 H acceptors: 6 LogP: 1.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1NC[C@@H](C1)n1ncc(c1)c1cnc2c(n1)n(nn2)Cc1ccc2c(c1)cccn2
  • InChi: 1S/C21H19N9/c1-2-15-8-14(3-4-18(15)23-6-1)12-30-21-20(27-28-30)24-11-19(26-21)16-9-25-29(13-16)17-5-7-22-10-17/h1-4,6,8-9,11,13,17,22H,5,7,10,12H2/t17-/m1/s1
  • InChiKey: APDIXVQXPVLGGS-QGZVFWFLSA-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0114 0.3215 0.2803
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0114 0.3215 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Schistosoma mansoni glutamate synthase 0.003 0.0572 0.0572
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.003 0.0572 0.0305
Trypanosoma cruzi trypanothione reductase, putative 0.0114 0.3215 0.2803
Echinococcus multilocularis thioredoxin glutathione reductase 0.0329 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0114 0.3215 1
Trichomonas vaginalis mercuric reductase, putative 0.0114 0.3215 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0114 0.3215 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0114 0.3215 0.2935
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.003 0.0572 0.5
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.003 0.0572 0.0183
Toxoplasma gondii thioredoxin reductase 0.0329 1 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.003 0.0572 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0114 0.3215 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0114 0.3215 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.003 0.0572 0.0183
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0114 0.3215 0.2935
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0114 0.3215 0.2803
Schistosoma mansoni glutamate synthase 0.003 0.0572 0.0572
Brugia malayi Thioredoxin reductase 0.0329 1 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0114 0.3215 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0114 0.3215 1
Loa Loa (eye worm) plexin A 0.0025 0.0396 0.0396
Loa Loa (eye worm) programmed cell death 8 0.003 0.0572 0.0572
Brugia malayi plexin A 0.0025 0.0396 0.0124
Trypanosoma cruzi trypanothione reductase, putative 0.0329 1 1
Leishmania major trypanothione reductase 0.0329 1 1
Entamoeba histolytica glutamate synthase beta subunit, putative 0.003 0.0572 0.5
Plasmodium vivax glutathione reductase, putative 0.0329 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.003 0.0572 0.0183
Entamoeba histolytica glutamate synthase beta subunit, putative 0.003 0.0572 0.5
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0114 0.3215 0.2803
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0114 0.3215 0.2803
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0114 0.3215 0.3215
Loa Loa (eye worm) thioredoxin reductase 0.0329 1 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.003 0.0572 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.003 0.0572 0.0183
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.003 0.0572 0.0183
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0114 0.3215 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0114 0.3215 0.2803
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0114 0.3215 0.2803
Schistosoma mansoni sulfide quinone reductase 0.003 0.0572 0.0572
Toxoplasma gondii NADPH-glutathione reductase 0.0114 0.3215 0.2803
Echinococcus granulosus thioredoxin glutathione reductase 0.0329 1 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0114 0.3215 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.003 0.0572 0.0305
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0114 0.3215 1
Brugia malayi glutamate synthase 0.003 0.0572 0.0305
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.003 0.0572 0.0183
Entamoeba histolytica disulphide oxidoreductase, putative 0.003 0.0572 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0114 0.3215 1
Trypanosoma brucei trypanothione reductase 0.0329 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.003 0.0572 0.0305
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.003 0.0572 0.0572
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0114 0.3215 0.2803
Schistosoma mansoni plexin 0.0021 0.0275 0.0275
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Schistosoma mansoni sulfide quinone reductase 0.003 0.0572 0.0572
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0114 0.3215 0.3023
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0084 0.226 0.2041
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0114 0.3215 0.2803
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.003 0.0572 0.0183
Plasmodium falciparum thioredoxin reductase 0.0329 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.003 0.0572 0.0183
Echinococcus granulosus sulfide:quinone oxidoreductase 0.003 0.0572 0.0183
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0084 0.226 0.2041
Schistosoma mansoni disulfide oxidoreductase 0.003 0.0572 0.0572
Plasmodium vivax thioredoxin reductase, putative 0.0329 1 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0114 0.3215 0.2803
Loa Loa (eye worm) glutathione reductase 0.0329 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.003 0.0572 0.0183
Schistosoma mansoni glutamate synthase 0.003 0.0572 0.0572
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0114 0.3215 0.2803
Schistosoma mansoni hypothetical protein 0.003 0.0572 0.0572
Treponema pallidum NADH oxidase 0.0114 0.3215 1
Entamoeba histolytica thioredoxin reductase, putative 0.003 0.0572 0.5
Plasmodium falciparum thioredoxin reductase 0.0114 0.3215 0.2803
Echinococcus granulosus glutamate synthase 0.003 0.0572 0.0183
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0114 0.3215 1
Plasmodium falciparum glutathione reductase 0.0329 1 1
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.003 0.0572 0.0183
Plasmodium falciparum glutathione reductase 0.0114 0.3215 0.2803
Loa Loa (eye worm) hypothetical protein 0.0021 0.0275 0.0275
Loa Loa (eye worm) hypothetical protein 0.003 0.0572 0.0572
Mycobacterium tuberculosis Probable oxidoreductase 0.0114 0.3215 0.2803
Echinococcus multilocularis glutamate synthase 0.003 0.0572 0.0183
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0114 0.3215 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0114 0.3215 0.2803
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0329 1 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0114 0.3215 0.2803
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0114 0.3215 0.2803
Onchocerca volvulus 0.003 0.0572 1
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.003 0.0572 0.0183

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.016 uM Antagonist activity at c-MET receptor in human A549 cells assessed as inhibition of autophosphorylation after 1 hr by ELISA ChEMBL. 22924734
Ki (binding) = 0.00614 uM Competitive inhibition of N-terminal His6-tagged recombinant human c-MET (974 to 1390 amino acids) by spectrophotometry ChEMBL. 22924734
Papp (ADMET) = 3.1 ucm/s Apparent permeability across apical to basolateral side in human Caco2 cells ChEMBL. 22924734

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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