Detailed information for compound 1233363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.397 | Formula: C20H20N4O4
  • H donors: 2 H acceptors: 5 LogP: 2.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNC(=O)C(NC(=O)c1cccc(c1)[N+](=O)[O-])Cc1cccc(c1)C#N
  • InChi: 1S/C20H20N4O4/c1-2-9-22-20(26)18(11-14-5-3-6-15(10-14)13-21)23-19(25)16-7-4-8-17(12-16)24(27)28/h3-8,10,12,18H,2,9,11H2,1H3,(H,22,26)(H,23,25)
  • InChiKey: JNEJWIBBFZEOST-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 geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pre-SET motif family protein 0.0241 0.8762 1
Plasmodium vivax SET domain protein, putative 0.0035 0.1085 0.6637
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.061 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.061 0.0612
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.1482 0.4293
Schistosoma mansoni hypothetical protein 0.0205 0.7396 0.8832
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0077 0.2642 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.1635 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.061 0.199
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0077 0.2642 1
Schistosoma mansoni ATP synthase F0 subunit 6 0.0231 0.8361 1
Echinococcus multilocularis geminin 0.0205 0.7396 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.1635 0.1092
Echinococcus granulosus transcription factor Dp 1 0.0044 0.1445 0.1839
Echinococcus granulosus histone acetyltransferase KAT2B 0.0163 0.5866 0.7901
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0077 0.2642 0.2931
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.061 0.0693
Trypanosoma brucei RNA helicase, putative 0.01 0.3524 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0077 0.2642 0.7422
Trypanosoma brucei cytochrome P450, putative 0.0018 0.0482 0.1103
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.061 0.199
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.1635 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.1085 0.1188
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.8762 1
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.0482 0.1487
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.1038 0.128
Schistosoma mansoni hypothetical protein 0.01 0.3524 0.4141
Echinococcus granulosus geminin 0.0205 0.7396 1
Schistosoma mansoni hypothetical protein 0.0205 0.7396 0.8832
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.1085 0.1188
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.1445 0.1839
Loa Loa (eye worm) CYP4Cod1 0.0018 0.0482 0.0436
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0077 0.2642 0.3074
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0231 0.8361 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.061 0.3728
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.1635 0.1092
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.061 0.1477
Trichomonas vaginalis set domain proteins, putative 0.0275 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0077 0.2642 0.348
Loa Loa (eye worm) hypothetical protein 0.001 0.0177 0.0084
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0231 0.8361 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.1085 0.1345
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0231 0.8361 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.1085 0.1188
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0018 0.0482 0.0457
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.1635 0.2099
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.061 0.0693
Brugia malayi Cytochrome P450 family protein 0.0018 0.0482 0.0436
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0168 0.6041 0.8141
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.1085 0.6637
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.1085 0.1345
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.061 0.199
Toxoplasma gondii exonuclease III APE 0.0022 0.061 0.3728
Loa Loa (eye worm) acetyltransferase 0.0168 0.6041 0.6857
Leishmania major cytochrome p450-like protein 0.0018 0.0482 0.1487
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.0482 0.1487
Schistosoma mansoni ap endonuclease 0.0022 0.061 0.0612
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.061 0.0583
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.061 0.0583
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.1482 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0008 0.0105 0.064
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.1635 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0077 0.2642 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0482 0.0436
Brugia malayi Pre-SET motif family protein 0.0035 0.1085 0.1133
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0168 0.6041 0.719
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0077 0.2642 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.061 0.0612
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.1085 0.1345
Giardia lamblia Histone acetyltransferase GCN5 0.0045 0.1482 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1085 0.1133
Brugia malayi Cytochrome P450 family protein 0.0018 0.0482 0.0436
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0077 0.2642 0.348
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0077 0.2642 0.2931
Mycobacterium leprae PROBABLE ATP SYNTHASE A CHAIN ATPB (PROTEIN 6) 0.0231 0.8361 1
Schistosoma mansoni ap endonuclease 0.0022 0.061 0.0612
Brugia malayi acetyltransferase, GNAT family protein 0.0168 0.6041 0.6857
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0482 0.0436
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.1085 0.1188

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1158 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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