TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 338.379 | Formula: C19H19FN4O
H donors: 1 H acceptors: 2 LogP: 3.68 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCNc1ccc2c3c1c(=O)c1cc(F)ccc1n3c(n2)C)C
InChi: 1S/C19H19FN4O/c1-11-22-15-6-5-14(21-8-9-23(2)3)17-18(15)24(11)16-7-4-12(20)10-13(16)19(17)25/h4-7,10,21H,8-9H2,1-3H3
InChiKey: KPWXNVNNCQMVCZ-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
Homo sapiens	NAD(P)H dehydrogenase, quinone 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	NAD(P)H dehydrogenase, quinone 2	231 aa	213 aa	26.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.004	0.0242	0.0281
Mycobacterium ulcerans	beta-lactamase	0.004	0.0242	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0242	0.0281
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Loa Loa (eye worm)	hypothetical protein	0.004	0.0242	0.0281
Plasmodium falciparum	basic transcription factor 3b, putative	0.0039	0.0193	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0242	0.0281
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0242	0.0281
Entamoeba histolytica	transcription factor BTF3, putative	0.0039	0.0193	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0242	0.086
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2563	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0242	0.005
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Schistosoma mansoni	eyes absent homolog	0.0102	0.2815	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0242	0.0281
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Loa Loa (eye worm)	hypothetical protein	0.0102	0.2815	0.3269
Brugia malayi	beta-lactamase family protein	0.004	0.0242	0.0281
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0242	0.005
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0242	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.004	0.0242	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0242	0.086
Echinococcus multilocularis	transcription factor btf3	0.0039	0.0193	0.7989
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0258	0.9318	1
Loa Loa (eye worm)	ICD-1 protein	0.0039	0.0193	0.0225
Entamoeba histolytica	hypothetical protein	0.0039	0.0193	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.0242	0.0281
Mycobacterium ulcerans	esterase/lipase LipP	0.004	0.0242	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.004	0.0242	0.005
Echinococcus granulosus	transcription factor btf3	0.0039	0.0193	0.7989
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0242	1
Brugia malayi	Pre-SET motif family protein	0.0241	0.8611	1
Loa Loa (eye worm)	hypothetical protein	0.0102	0.2815	0.3269
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0242	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0241	0.8611	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Brugia malayi	beta-NAC-like protein	0.0039	0.0193	0.0225
Loa Loa (eye worm)	beta-lactamase	0.004	0.0242	0.0281
Brugia malayi	hypothetical protein	0.0102	0.2815	0.3269
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0242	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0242	0.0281
Leishmania major	hypothetical protein, conserved	0.004	0.0242	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2563	0.5
Onchocerca volvulus		0.004	0.0242	0.0242
Trichomonas vaginalis	set domain proteins, putative	0.0275	1	1
Schistosoma mansoni	transcription factor btf3	0.0039	0.0193	0.0687
Toxoplasma gondii	NAC domain-containing protein	0.0039	0.0193	0.7989
Brugia malayi	beta-lactamase	0.004	0.0242	0.0281
Brugia malayi	beta-lactamase family protein	0.004	0.0242	0.0281
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0242	1
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0242	0.005
Plasmodium vivax	hypothetical protein, conserved	0.004	0.0242	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2563	0.2416
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0242	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Trichomonas vaginalis	esterase, putative	0.004	0.0242	0.005
Plasmodium vivax	basic transcription factor 3b, putative	0.0039	0.0193	0.7989
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2563	0.2416
Onchocerca volvulus		0.004	0.0242	0.0242
Mycobacterium ulcerans	hypothetical protein	0.004	0.0242	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2563	0.2416
Mycobacterium leprae	Probable lipase LipE	0.004	0.0242	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.004	0.0242	0.005
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Onchocerca volvulus		0.004	0.0242	0.0242
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2563	0.2416
Mycobacterium ulcerans	lipase LipD	0.004	0.0242	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.1562	0.1396
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2563	0.5
Toxoplasma gondii	ABC1 family protein	0.004	0.0242	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 0.51 nM	Cytotoxicity against human HCT116 cells after 96 hrs by MTT assay	ChEMBL.	21859103
IC50 (ADMET)	= 2.11 nM	Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay	ChEMBL.	21859103
IC50 (binding)	= 83 nM	Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry	ChEMBL.	21859103

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21859103

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: CHEMBL1836817

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 1140128