Detailed information for compound 1828789

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.517 | Formula: C27H23N7O3
  • H donors: 2 H acceptors: 6 LogP: 4.55 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])Nc1cccc(c1)CNc1ncnc2c1cnn2CCc1ccccc1
  • InChi: 1S/C27H23N7O3/c35-27(21-9-11-23(12-10-21)34(36)37)32-22-8-4-7-20(15-22)16-28-25-24-17-31-33(26(24)30-18-29-25)14-13-19-5-2-1-3-6-19/h1-12,15,17-18H,13-14,16H2,(H,32,35)(H,28,29,30)
  • InChiKey: QIYVDDZNLYEBCU-UHFFFAOYSA-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 kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens ret proto-oncogene Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
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
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0127 0.075 0.0529
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0052 0.0233 0.0233
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1477 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1069 0.7203 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0127 0.075 0.0529
Schistosoma mansoni aspartate carbamoyltransferase 0.0127 0.075 0.0529
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.02 0.125 0.2905
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.02 0.125 0.3233
Brugia malayi Immunoglobulin I-set domain containing protein 0.0184 0.1141 0.0965
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0563 0.3734 0.3734
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0563 0.3734 0.5922
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.02 0.125 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0563 0.3734 0.3584
Loa Loa (eye worm) hypothetical protein 0.0052 0.0233 0.0241
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.02 0.125 0.1041
Leishmania major carboxylase, putative 0.0563 0.3734 0.3584
Plasmodium falciparum carbamoyl phosphate synthetase 0.0127 0.075 0.0742
Treponema pallidum pyruvate carboxylase subunit B 0.0052 0.0233 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0233 0.0241
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.02 0.125 0.2905
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 0.1141 0.1183
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0563 0.3734 0.5922
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0563 0.3734 0.3584
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0052 0.0233 0.0233
Mycobacterium ulcerans pyruvate carboxylase 0.0563 0.3734 1
Trypanosoma brucei acetyl-CoA carboxylase 0.1477 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.02 0.125 0.1041
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0563 0.3734 0.3584
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.02 0.125 0.125
Trypanosoma brucei unspecified product 0.037 0.2413 0.2232
Chlamydia trachomatis biotin carboxylase 0.0511 0.3379 1
Echinococcus granulosus Biotin lipoyl attachment 0.0052 0.0233 0.0233
Toxoplasma gondii pyruvate carboxylase 0.0563 0.3734 0.3584
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0563 0.3734 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.02 0.125 0.1041
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0127 0.075 0.0874
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.02 0.125 0.172
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.02 0.125 0.2905
Schistosoma mansoni acetyl-CoA carboxylase 0.1477 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.02 0.125 0.172
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0127 0.075 0.0874
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0563 0.3734 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.02 0.125 0.1041
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1477 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0563 0.3734 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase 0.0914 0.6145 1
Schistosoma mansoni pyruvate carboxylase 0.0563 0.3734 0.3584
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1425 0.9645 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0052 0.0233 0.0233
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0563 0.3734 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.02 0.125 0.2905
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0563 0.3734 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.02 0.125 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.02 0.125 0.2905
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.02 0.125 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0563 0.3734 0.3584
Leishmania major acetyl-CoA carboxylase, putative 0.1477 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0252 0.1604 0.5
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0052 0.0233 0.0233
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.02 0.125 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.02 0.125 0.172
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0127 0.075 0.1476
Loa Loa (eye worm) hypothetical protein 0.0052 0.0233 0.0241
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0563 0.3734 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0563 0.3734 0.3734
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.02 0.125 0.2905
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.1059 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0127 0.075 0.0529
Toxoplasma gondii carbamoylphosphate synthetase 0.0127 0.075 0.0529
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.02 0.125 0.125
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0563 0.3734 1
Brugia malayi Carboxyl transferase domain containing protein 0.1425 0.9645 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0252 0.1604 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1069 0.7203 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.02 0.125 0.1041
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1477 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.02 0.125 0.2905
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0127 0.075 0.1476
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0563 0.3734 1
Leishmania major carbamoyl-phosphate synthase, putative 0.0127 0.075 0.0529
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.02 0.125 0.2905
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0127 0.075 0.0742
Echinococcus multilocularis Biotin lipoyl attachment 0.0052 0.0233 0.0233

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.29 uM Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay ChEMBL. 24447248
IC50 (functional) = 6.13 uM Antiproliferative activity against human TT cells after 72 hrs by cell counter ChEMBL. 24447248
IC50 (binding) = 17.1 uM Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay ChEMBL. 24447248
Inhibition (binding) = 66.4 % Inhibition of RET phosphorylation in human TT cells assessed as ratio of phosphorylated RET to total RET level at IC50 determined from antiproliferative assay after 72 hrs by ELISA relative to control ChEMBL. 24447248

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24447248

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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