TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.383 | Formula: C20H18N4O2
H donors: 1 H acceptors: 4 LogP: 2.9 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CCn1c2ncccc2c(=O)n(c2c1nc(cc2)c1ccc(cc1)O)C
InChi: 1S/C20H18N4O2/c1-3-24-18-15(5-4-12-21-18)20(26)23(2)17-11-10-16(22-19(17)24)13-6-8-14(25)9-7-13/h4-12,25H,3H2,1-2H3
InChiKey: AYCCBDPQSLELEH-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	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
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
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

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
Toxoplasma gondii	flavodoxin domain-containing protein	0.0041	0.1374	0.5
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0042	0.1466	0.0107
Brugia malayi	flavodoxin family protein	0.0083	0.7463	1
Giardia lamblia	Hypothetical protein	0.0073	0.6089	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0032	0	0.5
Giardia lamblia	Nitric oxide synthase, inducible	0.0073	0.6089	0.5
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0083	0.7463	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0083	0.7463	1
Leishmania major	p450 reductase, putative	0.0083	0.7463	1
Trichomonas vaginalis	sulfite reductase, putative	0.0083	0.7463	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0051	0.284	0.3805
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0083	0.7463	1
Trypanosoma brucei	RNA helicase, putative	0.01	1	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0083	0.7463	0.7463
Entamoeba histolytica	type A flavoprotein, putative	0.0032	0	0.5
Chlamydia trachomatis	sulfite reductase	0.0051	0.284	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0032	0	0.5
Leishmania major	cytochrome P450 reductase, putative	0.0073	0.6089	0.8159
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0083	0.7463	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0083	0.7463	0.7463
Treponema pallidum	flavodoxin	0.0032	0	0.5
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0083	0.7463	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0083	0.7463	1
Trypanosoma cruzi	p450 reductase, putative	0.0083	0.7463	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0083	0.7463	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0051	0.284	0.1699
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0083	0.7463	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0083	0.7463	1
Entamoeba histolytica	type A flavoprotein, putative	0.0032	0	0.5
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0083	0.7463	0.7463
Toxoplasma gondii	flavodoxin domain-containing protein	0.0041	0.1374	0.5
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0083	0.7463	0.5
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0083	0.7463	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0083	0.7463	0.7463
Loa Loa (eye worm)	hypothetical protein	0.0083	0.7463	1
Plasmodium vivax	flavodoxin domain containing protein	0.0073	0.6089	0.8159
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0073	0.6089	0.8159
Brugia malayi	FAD binding domain containing protein	0.0083	0.7463	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0083	0.7463	1
Brugia malayi	FAD binding domain containing protein	0.0051	0.284	0.3805
Entamoeba histolytica	type A flavoprotein, putative	0.0032	0	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0083	0.7463	0.7059

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.001 uM	Inhibitory concentration against mutant reverse transcriptase of P236L was determined which is in turn resistant to BHAP	ChEMBL.	7490732
IC50 (binding)	= 0.001 uM	Inhibitory concentration against mutant reverse transcriptase of P236L was determined which is in turn resistant to BHAP	ChEMBL.	7490732
IC50 (binding)	= 0.01 uM	Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones	ChEMBL.	7490732
IC50 (binding)	= 0.01 uM	Inhibitory concentration against mutant reverse transcriptase of K103N was determined which is in turn resistant to pyridinones	ChEMBL.	7490732
IC50 (binding)	= 0.06 uM	Inhibitory concentration against mutant reverse transcriptase of E138K was determined which is in turn resistant to TSAO	ChEMBL.	7490732
IC50 (binding)	= 0.06 uM	Inhibitory concentration against mutant reverse transcriptase of E138K was determined which is in turn resistant to TSAO	ChEMBL.	7490732
IC50 (binding)	= 0.07 uM	Inhibitory concentration against HIV-1 wild type Reverse transcriptase(RT)	ChEMBL.	7490732
IC50 (binding)	= 0.07 uM	Inhibitory concentration against HIV-1 wild type Reverse transcriptase(RT)	ChEMBL.	7490732
IC50 (binding)	= 0.27 uM	Inhibitory activity against HIV-1 Y181C Reverse transcriptase(RT)	ChEMBL.	7490732
IC50 (binding)	= 0.27 uM	Inhibitory activity against HIV-1 Y181C Reverse transcriptase(RT)	ChEMBL.	7490732
IC50 (functional)	= 0.3 uM	Inhibitory concentration against cell culture of Human T-cell line c8166 infected with HIV-1 IIIB strain was determined	ChEMBL.	7490732
IC50 (functional)	= 0.3 uM	Inhibitory concentration against cell culture of Human T-cell line c8166 infected with HIV-1 IIIB strain was determined	ChEMBL.	7490732
IC50 (binding)	= 0.5 uM	Inhibitory concentration against mutant reverse transcriptase of L100I was determined which is in turn resistant TIBO	ChEMBL.	7490732
IC50 (binding)	= 0.5 uM	Inhibitory concentration against mutant reverse transcriptase of L100I was determined which is in turn resistant TIBO	ChEMBL.	7490732

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	7490732

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: CHEMBL144035

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 250694