TDR Targets

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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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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
Plasmodium yoelii	integrase-related	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
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

Ranking Plot

Putative Targets List

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

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

ChEMBL: CHEMBL243377

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.

Detailed information for compound 435608