Detailed information for compound 1540422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.572 | Formula: C26H32N6
  • H donors: 0 H acceptors: 3 LogP: 4.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCC(C1)n1nnnc1C(c1ccccc1)N1CCN(CC1)C/C=C/c1ccccc1
  • InChi: 1S/C26H32N6/c1-3-10-22(11-4-1)12-9-17-30-18-20-31(21-19-30)25(23-13-5-2-6-14-23)26-27-28-29-32(26)24-15-7-8-16-24/h1-6,9-14,24-25H,7-8,15-21H2/b12-9+
  • InChiKey: BTOLWTOYFMNOHG-FMIVXFBMSA-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0047 0.0476 0.0894
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0047 0.0476 0.0894
Echinococcus granulosus ornithine aminotransferase 0.0047 0.0476 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0078 0.0078
Plasmodium falciparum ornithine aminotransferase 0.0047 0.0476 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0078 0.1632
Echinococcus multilocularis ornithine aminotransferase 0.0047 0.0476 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.033 0.4527 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0078 0.1641
Loa Loa (eye worm) hypothetical protein 0.0041 0.0395 0.0395
Echinococcus multilocularis ornithine aminotransferase 0.0047 0.0476 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0455 0.0455
Brugia malayi isocitrate dehydrogenase 0.0019 0.0078 0.0078
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0078 0.1641
Loa Loa (eye worm) pax transcription factor protein 2 0.0711 1 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0078 0.0078
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0078 0.5
Echinococcus granulosus Aminotransferase class III 0.0047 0.0476 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0455 0.9553
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0019 0.0078 0.0078
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0078 0.1632
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0078 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0455 0.9553
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0047 0.0476 1
Schistosoma mansoni hypothetical protein 0.0019 0.0078 0.1632
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0047 0.0476 0.0476
Brugia malayi MH2 domain containing protein 0.0144 0.1871 0.1871
Echinococcus multilocularis GPCR, family 2 0.0019 0.0078 0.1632
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0047 0.0476 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0078 0.1641
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0078 0.1641
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0668 0.0668
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1871 0.1871
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1871 0.1871
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0668 0.0668
Schistosoma mansoni hypothetical protein 0.0019 0.0078 0.1632
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0047 0.0476 0.0894
Plasmodium vivax ornithine aminotransferase, putative 0.0047 0.0476 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.033 0.4527 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.033 0.4527 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0668 0.0668
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0078 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0455 0.9553
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0078 0.1641
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0455 0.0455
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0455 0.9553
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0395 0.0395
Echinococcus multilocularis Aminotransferase class III 0.0047 0.0476 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0455 0.9553
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0078 0.0078
Mycobacterium tuberculosis Probable aminotransferase 0.033 0.4527 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0078 0.1641
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.033 0.4527 1
Mycobacterium ulcerans hypothetical protein 0.033 0.4527 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0047 0.0476 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0078 0.1641
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0078 0.0078
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0078 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0668 0.0668
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0047 0.0476 0.0894
Schistosoma mansoni hypothetical protein 0.0019 0.0078 0.1632
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0455 0.9553
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0078 0.1632
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0047 0.0476 0.5
Onchocerca volvulus 0.0711 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0078 0.1632
Echinococcus granulosus GPCR family 2 0.0019 0.0078 0.1632
Schistosoma mansoni hypothetical protein 0.0019 0.0078 0.1632
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0455 0.9553
Schistosoma mansoni hypothetical protein 0.0041 0.0395 0.8286
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0078 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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