Detailed information for compound 1023734

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.503 | Formula: C27H23N5O4
  • H donors: 3 H acceptors: 6 LogP: 3.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)c1nc(c2ccc3c(n2)C(=O)C(=CC3=O)NC(=O)C)c2c(c1)c1ccccc1[nH]2)C
  • InChi: 1S/C27H23N5O4/c1-4-13(2)28-27(36)21-11-17-15-7-5-6-8-18(15)30-23(17)25(32-21)19-10-9-16-22(34)12-20(29-14(3)33)26(35)24(16)31-19/h5-13,30H,4H2,1-3H3,(H,28,36)(H,29,33)
  • InChiKey: DVLQWHZPUSVSLC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni nuclear hormone receptor 0.0011 0.01 0.01
Chlamydia trachomatis DNA ligase 0.0011 0 0.5
Brugia malayi nuclear hormone receptor 0.0011 0.01 0.01
Schistosoma mansoni thyroid hormone receptor 0.0011 0.01 0.01
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.01 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.01 0.01
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.01 0.01
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.01 0.01
Trichomonas vaginalis replication factor C large subunit, putative 0.0011 0 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Brugia malayi ecdysteroid receptor 0.0011 0.01 0.01
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 1 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0011 0 0.5
Plasmodium falciparum replication factor C subunit 1, putative 0.0011 0 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0011 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.01 0.01
Entamoeba histolytica hypothetical protein 0.0039 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.01 0.01
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.01 0.01
Schistosoma mansoni transcription factor LCR-F1 0.0039 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.01 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0 0.5
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0011 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0011 0.01 0.01
Giardia lamblia Replication factor C, subunit 1 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0039 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.01 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0011 0 0.5
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.01 0.01
Brugia malayi nuclear receptor NHR-88 0.0011 0.01 0.01
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.01 0.01
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.01 0.01
Trypanosoma cruzi FHA domain containing protein, putative 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.01 0.01
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.01 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.01 0.01
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.01 0.01
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.01 0.01
Entamoeba histolytica hypothetical protein 0.0039 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.01 0.01
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.01 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.01 0.01
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.01 0.01
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.01 0.01
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.01 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.01 0.01
Entamoeba histolytica hypothetical protein 0.0039 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.01 0.01
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0011 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.01 0.01
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.01 0.01
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.01 1
Toxoplasma gondii ATPase, AAA family protein 0.0011 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.01 0.01
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.01 0.01
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.01 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.01 0.01
Trypanosoma cruzi hypothetical protein, conserved 0.0011 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.01 0.01
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.01 0.01
Plasmodium vivax replication factor C subunit 1, putative 0.0011 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0011 0.01 0.01
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.01 0.01
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.01 1
Entamoeba histolytica hypothetical protein 0.0039 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.01 0.01
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0011 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.01 0.01
Loa Loa (eye worm) hypothetical protein 0.0011 0.01 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.01 0.01
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.01 0.01
Onchocerca volvulus 0.0011 0.01 1
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.01 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.01 0.01
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.01 0.01
Schistosoma mansoni coup transcription factor 0.0011 0.01 0.01
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 1 1
Treponema pallidum DNA ligase (lig) 0.0011 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.01 0.01
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.01 0.01
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.01 1
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.01 0.01
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.01 0.01
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.01 0.01
Brugia malayi steroid hormone receptor 0.0011 0.01 0.01

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 4.9 microM/min Activity of human recombinant NQO1 assessed as reduction of cytochrome c per mg of protein by spectrophotometric assay ChEMBL. 18457384
IC50 (functional) > 50 uM Cytotoxicity against human BE-NQ cells expressing human NQO1 after 4 to 5 days by MTT assay ChEMBL. 18457384
IC50 (functional) > 50 uM Cytotoxicity against NQO1 deficient human BE cells after 4 to 5 days by MTT assay ChEMBL. 18457384

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.