Detailed information for compound 1850916

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.501 | Formula: C31H19N3O2
  • H donors: 0 H acceptors: 4 LogP: 8.15 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc2c(c3c1c(c1cccc(c1)[N+](=O)[O-])c1ccc4c(c1n3)cccc4)ccc1c2cccc1
  • InChi: 1S/C31H19N3O2/c1-18-27-28(21-9-6-10-22(17-21)34(35)36)25-15-13-19-7-2-4-11-23(19)29(25)33-31(27)26-16-14-20-8-3-5-12-24(20)30(26)32-18/h2-17H,1H3
  • InChiKey: IZTPXSMJLKEVKY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0107 0.01
Echinococcus multilocularis microtubule associated protein 2 0.0802 1 1
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0331 0.4002 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0451 0.0451
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0451 0.0444
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0331 0.4002 1
Schistosoma mansoni hypothetical protein 0.0197 0.2284 0.2284
Brugia malayi MH2 domain containing protein 0.0139 0.1543 0.4694
Brugia malayi hypothetical protein 0.0275 0.3278 1
Echinococcus multilocularis geminin 0.0197 0.2284 0.2279
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.0658 0.0651
Entamoeba histolytica cytidine deaminase, putative 0.0118 0.1278 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0405 0.1217
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0007 0.0058
Schistosoma mansoni hypothetical protein 0.0098 0.1026 0.1026
Brugia malayi cytidine deaminase, identical 0.0118 0.1278 0.3884
Treponema pallidum hypothetical protein 0.0331 0.4002 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0026 0.0026
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0189 0.2183 0.2177
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0007 0.0058
Onchocerca volvulus 0.0118 0.1278 1
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0331 0.4002 1
Echinococcus multilocularis cytidine deaminase 0.0118 0.1278 0.1271
Echinococcus multilocularis zinc finger protein 0.0023 0.0063 0.0056
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0107 0.0107
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0451 0.0444
Loa Loa (eye worm) hypothetical protein 0.002 0.0026 0.0057
Giardia lamblia Cytidine deaminase 0.0118 0.1278 0.5
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.0026 0.0019
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.0658 0.0651
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0189 0.2183 0.2177
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0007 0.0007
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0079 0.0219
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0118 0.1278 0.3179
Schistosoma mansoni alkaline phosphatase 0.0189 0.2183 0.2183
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0026 0.0026
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0007 0.0058
Echinococcus multilocularis survival motor neuron protein 1 0.0275 0.3278 0.3273
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.1543 0.4694
Schistosoma mansoni hypothetical protein 0.0056 0.0488 0.0488
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0488 0.147
Echinococcus granulosus alkaline phosphatase 0.0189 0.2183 0.2177
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0331 0.4002 1
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0189 0.2183 0.2177
Schistosoma mansoni bromodomain containing protein 0.0074 0.0711 0.0711
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0107 0.01
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0451 0.1357
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.002 0.0026 0.0019
Trichomonas vaginalis cytidine deaminase, putative 0.0118 0.1278 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0026 0.0026
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0331 0.4002 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0047 0.0377 0.113
Onchocerca volvulus 0.0118 0.1278 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0451 0.0444
Schistosoma mansoni hypothetical protein 0.0197 0.2284 0.2284
Brugia malayi Bromodomain containing protein 0.0044 0.0341 0.102
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0306 0.0299
Loa Loa (eye worm) hypothetical protein 0.0275 0.3278 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0821 0.2489
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0189 0.2183 0.2177
Echinococcus granulosus intestinal type alkaline phosphatase 0.0189 0.2183 0.2177
Brugia malayi Bromodomain containing protein 0.0087 0.0885 0.2683
Loa Loa (eye worm) hypothetical protein 0.0045 0.0342 0.1023
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0306 0.0299
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0026 0.0026
Schistosoma mansoni survival motor neuron protein 0.0056 0.0488 0.0488
Trypanosoma brucei cytidine deaminase 0.0118 0.1278 1
Echinococcus multilocularis alkaline phosphatase 0.0189 0.2183 0.2177
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.1543 0.4694
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0189 0.2183 0.2177
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0035 0.0085
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0118 0.1278 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0451 0.0451
Schistosoma mansoni microtubule-associated protein tau 0.0802 1 1
Trypanosoma cruzi cytidine deaminase-like protein 0.0118 0.1278 1
Trichomonas vaginalis cytidine deaminase, putative 0.0118 0.1278 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.0026 0.0019
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0451 0.0444
Schistosoma mansoni zinc finger protein 0.0023 0.0063 0.0063
Schistosoma mansoni hypothetical protein 0.0024 0.0079 0.0079
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0118 0.1278 1
Schistosoma mansoni alkaline phosphatase 0.0189 0.2183 0.2183
Echinococcus granulosus geminin 0.0197 0.2284 0.2279
Brugia malayi PHD-finger family protein 0.0029 0.0142 0.0413
Echinococcus granulosus zinc finger protein 0.0023 0.0063 0.0056
Echinococcus granulosus cytidine deaminase 0.0118 0.1278 0.1271
Leishmania major cytidine deaminase-like protein 0.0118 0.1278 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0451 0.1357
Echinococcus granulosus histone lysine methyltransferase setb 0.002 0.0026 0.0019
Echinococcus granulosus survival motor neuron protein 1 0.0275 0.3278 0.3273
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0007 0.0058
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0007 0.0058

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13.2 uM Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay ChEMBL. No reference
IC50 (functional) = 25.5 uM Cytotoxicity against human AGS cells after 48 hrs by MTT assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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