Detailed information for compound 435608

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.471 | Formula: C22H27FN4O6
  • H donors: 2 H acceptors: 4 LogP: 1.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nc(C2COCCN2C(=O)OC(C)(C)C)n(c(=O)c1O)C)NCc1ccc(cc1)F
  • InChi: 1S/C22H27FN4O6/c1-22(2,3)33-21(31)27-9-10-32-12-15(27)18-25-16(17(28)20(30)26(18)4)19(29)24-11-13-5-7-14(23)8-6-13/h5-8,15,28H,9-12H2,1-4H3,(H,24,29)
  • InChiKey: ZUUXMVZRRTYKLW-UHFFFAOYSA-N  

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
Trypanosoma congolense 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 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

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
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0191 0.2803 0.2803
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0191 0.2803 0.2803
Trichomonas vaginalis CMGC family protein kinase 0.0183 0.2643 0.9428
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0191 0.2803 0.2803
Onchocerca volvulus 0.0051 0 0.5
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0191 0.2803 0.2803
Loa Loa (eye worm) AUR protein kinase 0.0191 0.2804 0.2804
Trypanosoma cruzi cdc2-related kinase 3 0.0183 0.2643 0.2643
Echinococcus granulosus thioredoxin glutathione reductase 0.0551 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Trypanosoma cruzi cdc2-related kinase 1 0.0183 0.2643 0.2643
Trichomonas vaginalis AGC family protein kinase 0.0191 0.2804 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0551 1 1
Plasmodium falciparum glutathione reductase 0.0191 0.2803 0.2803
Trichomonas vaginalis mercuric reductase, putative 0.0191 0.2803 0.9999
Trypanosoma brucei cdc2-related kinase 3 0.0183 0.2643 0.2643
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0183 0.2643 0.2643
Leishmania major trypanothione reductase 0.0551 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0183 0.2643 0.2643
Trypanosoma brucei trypanothione reductase 0.0551 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0191 0.2803 0.2803
Trypanosoma cruzi trypanothione reductase, putative 0.0551 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0233 0.0233
Entamoeba histolytica protein kinase, putative 0.0191 0.2804 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0233 0.0233
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0183 0.2643 0.2643
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.014 0.179 0.179
Plasmodium vivax glutathione reductase, putative 0.0551 1 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0191 0.2803 0.2803
Brugia malayi TAR-binding protein 0.0062 0.0233 0.0233
Trichomonas vaginalis CMGC family protein kinase 0.0183 0.2643 0.9428
Brugia malayi Thioredoxin reductase 0.0551 1 1
Trypanosoma brucei aurora B kinase 0.0191 0.2804 0.2804
Echinococcus granulosus tar DNA binding protein 0.0062 0.0233 0.0233
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Trichomonas vaginalis CMGC family protein kinase 0.0183 0.2643 0.9428
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0191 0.2804 1
Echinococcus multilocularis cyclin dependent kinase 0.0183 0.2643 0.2643
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0191 0.2803 0.2803
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0233 0.0233
Brugia malayi RNA binding protein 0.0062 0.0233 0.0233
Giardia lamblia Kinase, CMGC CDK 0.0183 0.2643 0.9428
Plasmodium falciparum thioredoxin reductase 0.0191 0.2803 0.2803
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Echinococcus granulosus aurora kinase A 0.0191 0.2804 0.2804
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0233 0.0233
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0191 0.2803 0.2803
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0191 0.2803 0.2803
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0191 0.2803 1
Leishmania major protein kinase, putative 0.0191 0.2804 0.2804
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0191 0.2803 1
Trypanosoma cruzi trypanothione reductase, putative 0.0191 0.2803 0.2803
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0183 0.2643 0.2643
Loa Loa (eye worm) thioredoxin reductase 0.0551 1 1
Trypanosoma brucei cdc2-related kinase 1 0.0183 0.2643 0.2643
Echinococcus multilocularis cyclin dependent kinase 5 0.0183 0.2643 0.2643
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0233 0.0233
Trichomonas vaginalis AGC family protein kinase 0.0191 0.2804 1
Plasmodium vivax thioredoxin reductase, putative 0.0551 1 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.0233 0.0233
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0191 0.2804 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0183 0.2643 0.2643
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.014 0.179 0.179
Brugia malayi serine/threonine kinase 12 0.0191 0.2804 0.2804
Treponema pallidum NADH oxidase 0.0191 0.2803 1
Trichomonas vaginalis AGC family protein kinase 0.0191 0.2804 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0191 0.2803 1
Toxoplasma gondii aurora kinase 0.0191 0.2804 0.2804
Entamoeba histolytica cell division protein kinase 2, putative 0.0183 0.2643 0.9428
Brugia malayi serine/threonine-protein kinase 6 0.0191 0.2804 0.2804
Echinococcus granulosus cyclin dependent kinase 0.0183 0.2643 0.2643
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0191 0.2803 0.2803
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0191 0.2804 0.2804
Loa Loa (eye worm) AUR protein kinase 0.0191 0.2804 0.2804
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0183 0.2643 0.2643
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Plasmodium falciparum serine/threonine protein kinase, putative 0.0191 0.2804 0.2804
Trypanosoma cruzi cdc2-related kinase 3 0.0183 0.2643 0.2643
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0191 0.2803 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0551 1 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.2554 0.2554
Echinococcus multilocularis cyclin dependent kinase 1 0.0183 0.2643 0.2643
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0191 0.2804 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0233 0.0233
Toxoplasma gondii NADPH-glutathione reductase 0.0191 0.2803 0.2803
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0191 0.2803 1
Plasmodium falciparum thioredoxin reductase 0.0551 1 1
Loa Loa (eye worm) AUR protein kinase 0.0191 0.2804 0.2804
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0191 0.2803 1
Schistosoma mansoni protein kinase 0.0191 0.2804 0.2804
Toxoplasma gondii thioredoxin reductase 0.0551 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.0183 0.2643 0.2643
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0191 0.2803 0.2803
Trypanosoma cruzi aurora B kinase, putative 0.0191 0.2804 0.2804
Trichomonas vaginalis glutathione reductase, putative 0.0191 0.2803 0.9999
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0191 0.2804 0.2804
Brugia malayi serine/threonine protein kinase 6 0.0191 0.2804 0.2804
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0191 0.2803 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0191 0.2803 0.2803
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0183 0.2643 0.2643
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0233 0.0233
Entamoeba histolytica protein kinase , putative 0.0191 0.2804 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0191 0.2803 0.9999
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0191 0.2803 0.2803
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0191 0.2803 0.2803
Echinococcus granulosus cyclin dependent kinase 5 0.0183 0.2643 0.2643
Giardia lamblia Aurora kinase 0.0191 0.2804 1
Schistosoma mansoni serine/threonine protein kinase 0.0183 0.2643 0.2643
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0183 0.2643 0.2643
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0191 0.2803 0.2803
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0191 0.2803 0.2803
Trypanosoma brucei RNA helicase, putative 0.0125 0.1484 0.1484
Schistosoma mansoni hypothetical protein 0.0125 0.1484 0.1484
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0191 0.2803 0.2803
Echinococcus granulosus cyclin dependent kinase 1 0.0183 0.2643 0.2643
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0191 0.2803 0.2803
Trichomonas vaginalis AGC family protein kinase 0.0191 0.2804 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0191 0.2803 0.2803
Plasmodium vivax protein kinase Crk2 0.0183 0.2643 0.2643
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0233 0.0233
Loa Loa (eye worm) glutathione reductase 0.0551 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0183 0.2643 0.9428
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0191 0.2803 0.2803
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0233 0.0233
Echinococcus multilocularis aurora kinase A 0.0191 0.2804 0.2804
Entamoeba histolytica protein kinase domain containing protein 0.0191 0.2804 1
Schistosoma mansoni serine/threonine protein kinase 0.0191 0.2804 0.2804
Plasmodium falciparum glutathione reductase 0.0551 1 1
Entamoeba histolytica protein kinase, putative 0.0191 0.2804 1
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0191 0.2804 0.2804
Brugia malayi Protein kinase domain containing protein 0.0183 0.2643 0.2643
Giardia lamblia Kinase, CMGC CDK 0.0183 0.2643 0.9428
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0191 0.2803 0.2803
Plasmodium falciparum protein kinase 5 0.0183 0.2643 0.2643
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0183 0.2643 0.2643
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0191 0.2803 0.2803
Brugia malayi cell division control protein 2 homolog 0.0183 0.2643 0.2643

Activities

Activity type Activity value Assay description Source Reference
CIC95 (functional) > 1000 nM Antiviral activity against HIV13b in MT4 cells assessed as decrease in HIV1 p24 core antigen in presence of fetal bovine serum ChEMBL. 17824681
CIC95 (functional) > 1000 nM Antiviral activity against HIV1 3b in MT4 cells assessed as decrease in HIV11 p24 core antigen in presence of normal human serum ChEMBL. 17824681
IC50 (binding) = 20 nM Inhibition of HIV integrase activity by HIV strand transfer assay ChEMBL. 17824681
IC50 (binding) = 20 nM Inhibition of HIV integrase activity by HIV strand transfer assay ChEMBL. 17824681

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.

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