Detailed information for compound 1503488

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.369 | Formula: C21H18FNO6
  • H donors: 2 H acceptors: 4 LogP: 3.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)ccc2c1c(cn2Cc1ccc(cc1)F)C(=O)/C=C(/C(=O)O)\O
  • InChi: 1S/C21H18FNO6/c1-28-18-8-7-15-19(20(18)29-2)14(16(24)9-17(25)21(26)27)11-23(15)10-12-3-5-13(22)6-4-12/h3-9,11,25H,10H2,1-2H3,(H,26,27)/b17-9-
  • InChiKey: UVYJUTOGBFVCTM-MFOYZWKCSA-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
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein 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
Plasmodium yoelii integrase-related 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
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0087 0.1037 0.1037
Plasmodium vivax polyprenol reductase, putative 0.0444 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0087 0.1037 0.1037
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 0.5
Brugia malayi ecdysteroid receptor 0.0087 0.1037 0.1037
Echinococcus granulosus hypothetical protein 0.0064 0.0442 0.0442
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Echinococcus multilocularis ecdysone induced protein 78C 0.0087 0.1037 0.1037
Echinococcus granulosus aldo keto reductase 0.0064 0.0442 0.0442
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0444 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0444 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0087 0.1037 0.1037
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0087 0.1037 0.1037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0087 0.1037 0.1037
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0087 0.1037 0.1037
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0444 1 1
Mycobacterium ulcerans hypothetical protein 0.0444 1 1
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0444 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0087 0.1037 0.1037
Loa Loa (eye worm) oxidoreductase 0.0064 0.0442 0.0442
Brugia malayi nuclear receptor NHR-88 0.0087 0.1037 0.1037
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0087 0.1037 0.1037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0087 0.1037 0.1037
Echinococcus multilocularis aldo keto reductase 0.0064 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0087 0.1037 0.1037
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0087 0.1037 0.1037
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0444 1 1
Loa Loa (eye worm) oxidoreductase 0.0064 0.0442 0.0442
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0444 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0064 0.0442 0.0442
Echinococcus multilocularis aldo keto reductase 0.0064 0.0442 0.0442
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0444 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0087 0.1037 0.1037
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0087 0.1037 0.1037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0087 0.1037 0.1037
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0087 0.1037 0.1037
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0064 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0064 0.0442 0.0442
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0087 0.1037 0.1037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0087 0.1037 0.1037
Loa Loa (eye worm) oxidoreductase 0.0064 0.0442 0.0442
Brugia malayi photoreceptor-specific nuclear receptor 0.0087 0.1037 0.1037
Trichomonas vaginalis conserved hypothetical protein 0.0444 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0087 0.1037 0.1037
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0087 0.1037 0.1037
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0087 0.1037 0.1037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0087 0.1037 0.1037
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0087 0.1037 0.1037
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.0444 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0087 0.1037 0.1037
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0444 1 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0444 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0064 0.0442 0.5
Onchocerca volvulus 0.0444 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0087 0.1037 0.0623
Echinococcus granulosus synaptic glycoprotein sc2 0.0444 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0087 0.1037 0.1037
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Echinococcus multilocularis thyroid hormone receptor alpha 0.0087 0.1037 0.1037
Schistosoma mansoni aldo-keto reductase 0.0064 0.0442 0.0442
Echinococcus multilocularis synaptic glycoprotein sc2 0.0444 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0087 0.1037 0.1037
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0444 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0087 0.1037 0.1037
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0087 0.1037 0.1037
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Loa Loa (eye worm) oxidoreductase 0.0064 0.0442 0.0442
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Brugia malayi Nuclear hormone receptor-like 1 0.0087 0.1037 0.1037
Schistosoma mansoni retinoic acid receptor RXR 0.0087 0.1037 0.1037
Entamoeba histolytica hypothetical protein 0.0444 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Echinococcus granulosus aldo keto reductase 0.0064 0.0442 0.0442
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0087 0.1037 0.1037
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0087 0.1037 0.1037
Echinococcus granulosus FTZ F1 alpha 0.0087 0.1037 0.1037
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0444 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0087 0.1037 0.1037
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Mycobacterium tuberculosis Probable oxidoreductase 0.0064 0.0442 0.5
Schistosoma mansoni hypothetical protein 0.0125 0.1983 0.1983
Schistosoma mansoni thyroid hormone receptor 0.0087 0.1037 0.1037
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0087 0.1037 0.1037
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Echinococcus multilocularis FTZ F1 alpha 0.0087 0.1037 0.1037
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0064 0.0442 0.0442
Echinococcus multilocularis aldo keto reductase 0.0064 0.0442 0.0442
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0064 0.0442 0.0442
Brugia malayi steroid hormone receptor 0.0087 0.1037 0.1037
Loa Loa (eye worm) hypothetical protein 0.0444 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0087 0.1037 0.1037
Schistosoma mansoni thyroid hormone receptor 0.0087 0.1037 0.1037
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Loa Loa (eye worm) oxidoreductase 0.0064 0.0442 0.0442
Trypanosoma brucei RNA helicase, putative 0.0125 0.1983 0.1612
Echinococcus granulosus aldo keto reductase 0.0064 0.0442 0.0442
Echinococcus multilocularis aldo keto reductase 0.0064 0.0442 0.0442
Schistosoma mansoni steroid hormone receptor ad4bp 0.0087 0.1037 0.1037
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0087 0.1037 0.1037
Loa Loa (eye worm) hypothetical protein 0.0444 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0087 0.1037 0.1037
Onchocerca volvulus Bile acid receptor homolog 0.0087 0.1037 0.0623
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0087 0.1037 0.0623
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0444 1 1
Brugia malayi nuclear hormone receptor 0.0087 0.1037 0.1037
Giardia lamblia Synaptic glycoprotein SC2 0.0444 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0087 0.1037 0.1037
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0087 0.1037 0.1037
Schistosoma mansoni pol-related 0.0064 0.0442 0.0442
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0087 0.1037 0.1037
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0444 1 1
Plasmodium falciparum polyprenol reductase, putative 0.0444 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0444 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0087 0.1037 0.1037
Schistosoma mansoni nuclear hormone receptor 0.0087 0.1037 0.1037
Schistosoma mansoni coup transcription factor 0.0087 0.1037 0.1037
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0064 0.0442 0.0442
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0444 1 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0444 1 1
Onchocerca volvulus 0.0087 0.1037 0.0623
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0064 0.0442 0.0442
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0087 0.1037 0.1037
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0087 0.1037 0.1037
Brugia malayi Steroid receptor seven-up type 2 0.0087 0.1037 0.1037
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0087 0.1037 0.1037
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0444 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0087 0.1037 0.1037
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0444 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.1037 0.1037
Schistosoma mansoni aldo-keto reductase 0.0064 0.0442 0.0442

Activities

Activity type Activity value Assay description Source Reference
C50 (binding) = 0.047 uM Inhibition of HIV-1 integrase strand transfer activity after 1 hr by ELISA ChEMBL. 21227550
CC50 (ADMET) = 125.5 uM Cytotoxicity against human MT4 cells by MTT assay ChEMBL. 21227550
IC50 (binding) = 1.45 uM Inhibition of HIV-1 integrase after 1 hr by ELISA ChEMBL. 21227550

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

No literature references available for this target.

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