Detailed information for compound 53264

Basic information

Technical information
  • TDR Targets ID: 53264
  • Name: 133627-13-1
  • MW: 268.314 | Formula: C15H16N4O
  • H donors: 0 H acceptors: 3 LogP: 1.96 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2ncccc2c(=O)n(c2c1ncc(c2)C)C
  • InChi: 1S/C15H16N4O/c1-4-19-13-11(6-5-7-16-13)15(20)18(3)12-8-10(2)9-17-14(12)19/h5-9H,4H2,1-3H3
  • InChiKey: GWIIZHOTPUTOLU-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • AIDS003190
  • 3,N5-Dimethyl-N11-ethyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
  • AIDS-003190
  • 3,N5-Dimethyl-N11-ethyl-5,11-dihydro-6H-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one
  • Dipyridodiazepinone deriv. 90

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608

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
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Echinococcus granulosus ecdysone induced protein 78C 0.0256 0.3147 0.2848
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0256 0.3147 0.2848
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0256 0.3147 1
Schistosoma mansoni nuclear receptor 0.0121 0.0418 0.1329
Brugia malayi steroid hormone receptor 0.0256 0.3147 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0256 0.3147 0.2848
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0135 0.071 0.2257
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0256 0.3147 1
Schistosoma mansoni thyroid hormone receptor 0.0256 0.3147 1
Brugia malayi Nuclear hormone receptor-like 1 0.0256 0.3147 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.071 0.1071
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0121 0.0418 0.1329
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0256 0.3147 1
Brugia malayi Nuclear hormone receptor-like 1 0.0135 0.071 0.1071
Schistosoma mansoni retinoic acid receptor RXR 0.0256 0.3147 1
Trypanosoma brucei RNA helicase, putative 0.01 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0256 0.3147 1
Schistosoma mansoni nuclear receptor 0.0121 0.0418 0.1329
Schistosoma mansoni steroid hormone receptor ad4bp 0.0256 0.3147 1
Loa Loa (eye worm) steroid hormone receptor 0.0256 0.3147 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0256 0.3147 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0256 0.3147 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0256 0.3147 0.2848
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0256 0.3147 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0256 0.3147 0.2848
Brugia malayi hypothetical protein 0.0135 0.071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0256 0.3147 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0256 0.3147 0.2848
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0256 0.3147 1
Brugia malayi nuclear receptor NHR-88 0.0256 0.3147 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0256 0.3147 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0256 0.3147 0.2848
Brugia malayi nuclear hormone receptor 0.0256 0.3147 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0256 0.3147 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0135 0.071 0.2257
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0256 0.3147 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.071 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0256 0.3147 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0256 0.3147 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0256 0.3147 1
Brugia malayi hypothetical protein 0.0135 0.071 0.1071
Schistosoma mansoni nuclear hormone receptor 0.0121 0.0418 0.1329
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0256 0.3147 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0256 0.3147 0.2848
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0121 0.0418 0.1329
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0256 0.3147 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0256 0.3147 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0256 0.3147 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0256 0.3147 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0256 0.3147 0.2848
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0256 0.3147 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0595 1 1
Brugia malayi ecdysteroid receptor 0.0256 0.3147 1
Schistosoma mansoni nuclear receptor nhr-48 0.0121 0.0418 0.1329
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0135 0.071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0256 0.3147 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0256 0.3147 1
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0256 0.3147 0.2848
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0256 0.3147 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0256 0.3147 0.2848
Onchocerca volvulus 0.0256 0.3147 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0256 0.3147 0.2848
Echinococcus multilocularis FTZ F1 alpha 0.0256 0.3147 0.2848
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0256 0.3147 0.2848
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0135 0.071 0.0305
Onchocerca volvulus Bile acid receptor homolog 0.0256 0.3147 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0256 0.3147 1
Schistosoma mansoni thyroid hormone receptor 0.0256 0.3147 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0256 0.3147 0.2848
Onchocerca volvulus Protein ultraspiracle homolog 0.0256 0.3147 1
Echinococcus granulosus FTZ F1 alpha 0.0256 0.3147 0.2848
Loa Loa (eye worm) hypothetical protein 0.0135 0.071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0135 0.071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0256 0.3147 1
Brugia malayi Nuclear hormone receptor-like 1 0.0135 0.071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0135 0.071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0256 0.3147 1
Brugia malayi Steroid receptor seven-up type 2 0.0256 0.3147 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0256 0.3147 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0256 0.3147 0.2848
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0256 0.3147 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0135 0.071 0.0305
Loa Loa (eye worm) hypothetical protein 0.0256 0.3147 1
Schistosoma mansoni coup transcription factor 0.0256 0.3147 1
Schistosoma mansoni nuclear hormone receptor 0.0256 0.3147 1
Schistosoma mansoni nuclear hormone receptor 0.0121 0.0418 0.1329
Schistosoma mansoni zinc finger protein 0.0121 0.0418 0.1329
Brugia malayi nuclear receptor RXR 0.0135 0.071 0.1071
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0256 0.3147 0.2848

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.76 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
Activity (binding) = 0.76 uM Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) ChEMBL. 12086483
IC50 (binding) = 0.76 uM Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade ChEMBL. 11170624
IC50 (binding) = 0.76 uM In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT) ChEMBL. 1712395
IC50 (binding) = 0.76 uM Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade ChEMBL. 11170624
IC50 (binding) = 0.76 uM In vitro for inhibition of HIV-1 reverse transcriptase. ChEMBL. 7537334
IC50 (binding) = 0.76 uM In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT) ChEMBL. 1712395
Inhibition (binding) = 100 % In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT) at a concentration of 10 ug/mL. ChEMBL. 1712395
Inhibition (binding) = 100 % In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT) at a concentration of 10 ug/mL. ChEMBL. 1712395

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

3 literature references were collected for this gene.

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