TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 314.341 | Formula: C19H14N4O
H donors: 1 H acceptors: 3 LogP: 3.14 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nccc(n1)c1cn(c2c1cccc2)C(=O)c1ccccc1
InChi: 1S/C19H14N4O/c20-19-21-11-10-16(22-19)15-12-23(17-9-5-4-8-14(15)17)18(24)13-6-2-1-3-7-13/h1-12H,(H2,20,21,22)
InChiKey: IADVBWKEPBOCRQ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Echinococcus multilocularis	dual specificity	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania braziliensis	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania infantum	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma brucei gambiense	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania donovani	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127901	All targets in OG5_127901
Schistosoma japonicum	Serine/threonine-protein kinase minibrain, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Trypanosoma congolense	serine/threonine-protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Leishmania mexicana	serine/threonine-protein kinase, putative,protein kinase, putative	Get druggable targets OG5_127901	All targets in OG5_127901
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_127901	All targets in OG5_127901
Echinococcus granulosus	dual specificity	Get druggable targets OG5_127901	All targets in OG5_127901

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
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0076	0.4361	0.5834
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0076	0.4361	0.5834
Mycobacterium ulcerans	polyketide synthase Pks9	0.005	0.2228	0.2981
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0024	0.0042	0.0056
Onchocerca volvulus		0.0133	0.9025	0.9285
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0026	0.0229	0.0306
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0061	0.3131	0.4188
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0076	0.4361	0.5834
Echinococcus multilocularis	dual specificity	0.0108	0.6976	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0043	0.1644	0.2199
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0081	0.4752	0.6357
Toxoplasma gondii	type I fatty acid synthase, putative	0.0054	0.2547	0.3708
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0074	0.4168	0.5576
Mycobacterium ulcerans	fatty acid synthase Fas	0.0024	0.0042	0.0056
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0108	0.6976	0.5
Loa Loa (eye worm)	hypothetical protein	0.0128	0.8643	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0081	0.4752	0.6357
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0063	0.3311	0.4398
Entamoeba histolytica	protein kinase, putative	0.0108	0.6976	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0114	0.7476	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1592	0.0823
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0076	0.4361	0.5834
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0031	0.061	0.0817
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0076	0.4361	0.581
Loa Loa (eye worm)	hypothetical protein	0.0107	0.693	0.7771
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0076	0.4361	0.4361
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0076	0.4361	0.5834
Loa Loa (eye worm)	fatty acid synthase	0.0075	0.4277	0.4318
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0061	0.3131	0.4155
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0114	0.7476	1
Echinococcus granulosus	dual specificity	0.0108	0.6976	0.5
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0081	0.4752	0.6337
Mycobacterium leprae	Polyketide synthase Pks13	0.0114	0.7476	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.693	0.7771
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0081	0.4752	0.6337
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0061	0.3131	0.4188
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0108	0.6976	0.5
Brugia malayi	Protein kinase domain containing protein	0.0108	0.6976	0.6976
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.6976	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.005	0.2228	0.2981
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0108	0.6976	0.5
Mycobacterium ulcerans	thioesterase TesA	0.0063	0.3311	0.443
Mycobacterium ulcerans	polyketide synthase	0.0081	0.4752	0.6357
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0063	0.3311	0.443
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0081	0.4752	0.6337
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.6976	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0055	0.2588	0.3461
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0108	0.6976	0.7831
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0076	0.4361	0.5834
Mycobacterium ulcerans	polyketide synthase	0.0076	0.4361	0.5834
Entamoeba histolytica	hypothetical protein	0.0108	0.6976	0.5
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0071	0.3948	0.528
Brugia malayi	AMP-binding enzyme family protein	0.0071	0.3948	0.3948
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0062	0.3214	0.4299
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.005	0.2228	0.2941
Mycobacterium ulcerans	thioesterase	0.0063	0.3311	0.443
Onchocerca volvulus	Fatty acid synthase homolog	0.0137	0.9416	1
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0076	0.4361	0.5834
Entamoeba histolytica	protein kinase, putative	0.0108	0.6976	0.5
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0049	0.2149	0.2574
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0076	0.4361	0.581
Mycobacterium ulcerans	polyketide synthase Pks13	0.0114	0.7476	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0071	0.3948	0.3889
Entamoeba histolytica	protein kinase domain containing protein	0.0108	0.6976	0.5
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0081	0.4752	0.6357
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0074	0.4168	0.5576
Toxoplasma gondii	type I fatty acid synthase, putative	0.0081	0.4752	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0081	0.4752	0.6357
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0081	0.4752	0.6357

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (ADMET)	= 106 %	Cytotoxicity against human SH-SY5Y cells assessed as cell viability at 30 uM after 24 hrs by MTT assay relative to control	ChEMBL.	26048785
IC50 (functional)		Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar Blue assay	ChEMBL.	No reference
IC50 (functional)	= 4.942	Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC assessed as parasite growth inhibition measured as LDH activity after 72 hrs by plate reader analysis	ChEMBL.	26005918
IC50 (binding)	= 3.1 uM	Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP	ChEMBL.	26048785
IC50 (functional)	= 4.58 uM	Antimicrobial activity against Plasmodium falciparum W2 after 72 hrs by LDH activity assay	ChEMBL.	No reference
IC50 (functional)	= 11.42 uM	Antimicrobial activity against Plasmodium falciparum D6 after 72 hrs by LDH activity assay	ChEMBL.	No reference
IC50 (ADMET)	> 80 uM	Cytotoxicity against human HepG2 cells after 48 hrs by Neutral Red assay	ChEMBL.	No reference
IC90 (functional)		Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar Blue assay	ChEMBL.	No reference
Inhibition (binding)	= 35.3 %	Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate at 0.5 uM after 30 mins by P81 membrane assay in presence of [33P]-g-ATP relative to control	ChEMBL.	26048785

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	26005918

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: CHEMBL3133767

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 1845922