TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.367 | Formula: C20H16N4O2
H donors: 3 H acceptors: 3 LogP: 3.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(cc1)/N=C(\Nc1cccc2c1cccc2)/NCC(=O)O
InChi: 1S/C20H16N4O2/c21-12-14-8-10-16(11-9-14)23-20(22-13-19(25)26)24-18-7-3-5-15-4-1-2-6-17(15)18/h1-11H,13H2,(H,25,26)(H2,22,23,24)
InChiKey: ZIBNPJVIVGAAMD-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0423	0.1403	0.1332
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0268	0.0651	0.0573
Loa Loa (eye worm)	phosphatidylinositol 3	0.0152	0.0082	0.0082
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.2186	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0741	0.2954	0.2895
Loa Loa (eye worm)	phosphatidylinositol 3	0.0152	0.0082	0.0082
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0915	0.3802	0.375
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0371	0.1153	0.1079
Loa Loa (eye worm)	hypothetical protein	0.0423	0.1403	0.1403
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.019	0.027	0.0189
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0741	0.2954	0.2895
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0541	0.198	0.1913
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0268	0.0651	0.0573
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.019	0.027	0.0189
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.019	0.027	0.0261
Giardia lamblia	GTOR	0.2186	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0741	0.2954	0.2895
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0741	0.2954	0.2895
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.047	0.1632	0.2153
Loa Loa (eye worm)	hypothetical protein	0.0512	0.1836	0.1836
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0152	0.0082	0.0082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1184	0.5114	0.5074
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.2186	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1741	0.7831	0.7813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.5123	0.5082
Entamoeba histolytica	hypothetical protein	0.0423	0.1403	0.1332
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0523	0.1892	0.1825
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0423	0.1403	0.1332
Brugia malayi	FAT domain containing protein	0.0318	0.0893	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0318	0.0893	0.0893
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1629	0.7283	0.7261
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0445	0.1511	0.1441
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.019	0.027	0.0189
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.023	0.0463	0.0384
Toxoplasma gondii	FATC domain-containing protein	0.0423	0.1403	0.1835
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1629	0.7283	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0423	0.1403	0.1332
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1743	0.7839	0.7822
Loa Loa (eye worm)	hypothetical protein	0.047	0.1632	0.1632
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1629	0.7283	0.7261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.147	0.651	0.6481
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0423	0.1403	0.1332
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.2186	1	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0741	0.2954	0.2895
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0523	0.1892	0.1825
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0423	0.1403	0.1332
Trichomonas vaginalis	conserved hypothetical protein	0.0318	0.0893	0.0818
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.019	0.027	0.0189
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0318	0.0893	0.0818
Loa Loa (eye worm)	phosphatidylinositol 3	0.2186	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.2186	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0523	0.1892	0.1825
Entamoeba histolytica	protein kinase rad3, putative	0.0423	0.1403	0.1332
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0423	0.1403	0.1332
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0403	0.1308	0.1236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0741	0.2954	0.2895
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1743	0.7839	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2186	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1184	0.5114	0.5074
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1629	0.7283	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1311	0.5733	0.5698
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0152	0.0082	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1629	0.7283	0.7261
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.019	0.027	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.019	0.027	0.0189
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0268	0.0651	0.0573
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.086	0.3534	0.3481
Entamoeba histolytica	hypothetical protein	0.0445	0.1511	0.1441
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.019	0.027	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1629	0.7283	0.7261
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0268	0.0651	0.0573
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.2186	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0523	0.1892	0.1825
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1741	0.7831	0.7813
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.019	0.027	0.0189
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0741	0.2954	0.2895
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.2186	1	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0512	0.1836	0.1769
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0741	0.2954	0.2895
Loa Loa (eye worm)	phosphatidylinositol 3	0.0782	0.3153	0.3153
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0318	0.0893	0.0818
Echinococcus multilocularis	Zinc finger, PHD finger	0.019	0.027	0.0189
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.086	0.3534	0.3481
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0423	0.1403	0.1332
Mycobacterium leprae	conserved hypothetical protein	0.0152	0.0082	0.5
Schistosoma mansoni	hypothetical protein	0.0318	0.0893	0.0818
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0337	0.0985	0.0911
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.2186	1	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0741	0.2954	0.2895
Loa Loa (eye worm)	phosphatidylinositol 3	0.0741	0.2954	0.2954
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1311	0.5733	0.5698
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0741	0.2954	0.2895
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.086	0.3534	0.3481
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.2186	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0271	0.0664	0.0587
Onchocerca volvulus		0.0512	0.1836	1
Loa Loa (eye worm)	hypothetical protein	0.0271	0.0664	0.0664
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1298	0.567	0.5634
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0268	0.0651	0.0573
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0423	0.1403	0.1332
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0388	0.1235	0.1162
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1184	0.5114	0.5074
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.019	0.027	0.0189
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0423	0.1403	0.1332
Echinococcus multilocularis	serine protein kinase ATM	0.0423	0.1403	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1311	0.5733	0.5698
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.019	0.027	0.0189
Trypanosoma cruzi	target of rapamycin kinase 3	0.1743	0.7839	0.7822
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0403	0.1308	0.1236
Loa Loa (eye worm)	hypothetical protein	0.0512	0.1836	0.1836
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1741	0.7831	0.7813
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0423	0.1403	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0271	0.0664	0.0587
Onchocerca volvulus		0.0469	0.1631	0.883
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.5123	0.5082
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0423	0.1403	0.1332
Trichomonas vaginalis	conserved hypothetical protein	0.047	0.1632	0.1563
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.2186	1	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0388	0.1235	0.1162
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1629	0.7283	0.7261
Leishmania major	phosphatidylinositol 3-kinase, putative	0.019	0.027	0.0189
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0523	0.1892	0.1825
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0523	0.1892	0.1825
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.019	0.027	0.0189
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2186	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0152	0.0082	0.0082
Trichomonas vaginalis	conserved hypothetical protein	0.0271	0.0664	0.0587
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.019	0.027	0.0189
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0423	0.1403	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.5123	0.5082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1629	0.7283	0.7261
Brugia malayi	Trypsin family protein	0.0512	0.1836	0.1769
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0741	0.2954	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0443	0.1504	0.1504
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0268	0.0651	0.0573
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1186	0.5123	0.5082
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.019	0.027	0.0261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1741	0.7831	0.7813
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0268	0.0651	0.0573
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0741	0.2954	0.2895
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0268	0.0651	0.0573
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2186	1	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.019	0.027	0.0189
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.019	0.027	0.0189
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1868	0.845	0.8437
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.019	0.027	0.027
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1741	0.7831	0.7813
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.104	0.4412	0.4366
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.019	0.027	0.0189
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0325	0.0927	0.0852
Loa Loa (eye worm)	phosphatidylinositol 3	0.0152	0.0082	0.0082
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0388	0.1235	0.1162
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0741	0.2954	0.2895
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.031	0.0854	0.0778
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0523	0.1892	0.1825
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.2186	1	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0268	0.0651	0.0573
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.2186	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1298	0.567	0.5634
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.019	0.027	0.0189
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0741	0.2954	0.2895
Echinococcus granulosus	serine protein kinase ATM	0.0423	0.1403	0.1332
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0423	0.1403	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1423	0.6281	0.625
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0595	0.2243	0.2178
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0082	0.0082
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.019	0.027	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0388	0.1235	0.1235
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0741	0.2954	0.2895

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1997627

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1629188