TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 330.701 | Formula: C15H8ClFN4O2
H donors: 1 H acceptors: 3 LogP: 2.43 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1[n+]([O-])c2cc(Cl)ccc2[n+](c1Nc1ccc(cc1)F)[O-]
InChi: 1S/C15H8ClFN4O2/c16-9-1-6-12-13(7-9)20(22)14(8-18)15(21(12)23)19-11-4-2-10(17)3-5-11/h1-7,19H
InChiKey: JQHXIQHHIYWEST-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
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.045	0.045
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0196	0.045	0.0419
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.045	0.045
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0642	0.1943	0.2153
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.3044	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1021	0.3215	0.3193
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1819	0.5891	0.5885
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1021	0.3215	0.2895
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1021	0.3215	0.2895
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0196	0.045	0.0398
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.3044	1	1
Plasmodium vivax	hypothetical protein	0.0196	0.045	0.5
Toxoplasma gondii	FATC domain-containing protein	0.0576	0.1722	0.1835
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0196	0.045	0.0435
Loa Loa (eye worm)	hypothetical protein	0.0576	0.1722	0.1722
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2421	0.7911	0.7908
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3044	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1021	0.3215	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0576	0.1722	0.1696
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1021	0.3215	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.045	0.0419
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1021	0.3215	0.2895
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0196	0.045	0.0419
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1021	0.3215	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0445	0.1284	0.1284
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0576	0.1722	0.1696
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2421	0.7911	0.7908
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0576	0.1722	0.1677
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0196	0.045	0.5
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0196	0.045	0.045
Mycobacterium leprae	conserved hypothetical protein	0.0196	0.045	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1644	0.5304	0.5296
Entamoeba histolytica	hypothetical protein	0.0576	0.1722	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2264	0.7384	0.738
Loa Loa (eye worm)	hypothetical protein	0.0196	0.045	0.045
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.3044	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1801	0.5831	0.5824
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0196	0.045	0.0398
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0196	0.045	0.0419
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0196	0.045	0.0435
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1641	0.5295	0.5288
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0379	0.1063	0.1049
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0196	0.045	0.0435
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0196	0.045	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1819	0.5891	0.5885
Schistosoma mansoni	hypothetical protein	0.0445	0.1284	0.1237
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0196	0.045	0.045
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.2424	0.792	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1021	0.3215	0.3204
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0196	0.045	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.3044	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.045	0.0419
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0196	0.045	0.0435
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0196	0.045	0.0398
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2599	0.8507	0.8505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2421	0.7911	0.7908
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0196	0.045	0.0435
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.144	0.4619	0.4366
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.045	0.0419
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0072	0.0032	0.0032
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0196	0.045	0.0419
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.045	0.045
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0576	0.1722	0.1332
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0196	0.045	0.0419
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0576	0.1722	0.1677
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0196	0.045	0.0419
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.3044	1	1
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0196	0.045	0.5
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1644	0.5304	0.5296
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2264	0.7384	0.738
Echinococcus granulosus	serine protein kinase ATM	0.0576	0.1722	0.1696
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1021	0.3215	0.3193
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0196	0.045	0.0435
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2421	0.7911	0.7908
Schistosoma mansoni	hypothetical protein	0.0196	0.045	0.0398
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1644	0.5304	0.5296
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0445	0.1284	0.1256
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1801	0.5831	0.5824
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0817	0.253	0.2518
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0196	0.045	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0379	0.1063	0.1049
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0196	0.045	0.0435
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0196	0.045	0.0435
Loa Loa (eye worm)	hypothetical protein	0.062	0.1872	0.1872
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1976	0.6418	0.6413
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1021	0.3215	0.3204
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0196	0.045	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1021	0.3215	0.3204
Loa Loa (eye worm)	phosphatidylinositol 3	0.3044	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0576	0.1722	0.1709
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0196	0.045	0.0398
Giardia lamblia	GTOR	0.3044	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.045	0.045
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1264	0.4031	0.375
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0576	0.1722	0.1709
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1021	0.3215	0.3178
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0445	0.1284	0.1256
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0196	0.045	0.0398
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0196	0.045	0.0419
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0196	0.045	0.0398
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0196	0.045	0.0435
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3044	1	1
Loa Loa (eye worm)	hypothetical protein	0.0379	0.1063	0.1063
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0196	0.045	0.0419
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0196	0.045	0.5
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1021	0.3215	0.3193
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3044	1	1
Echinococcus multilocularis	serine protein kinase ATM	0.0576	0.1722	0.1696
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0196	0.045	0.0435
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0196	0.045	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.045	0.0435
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0576	0.1722	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2264	0.7384	0.738
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0196	0.045	0.0435
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.045	0.0419
Echinococcus multilocularis		0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1021	0.3215	0.3204
Entamoeba histolytica	protein kinase rad3, putative	0.0576	0.1722	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.1021	0.3215	0.3215
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0576	0.1722	0.1696
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0196	0.045	0.0419
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.3044	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1641	0.5295	0.5288
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2421	0.7911	0.7908
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1644	0.5304	0.5296
Echinococcus multilocularis	Zinc finger, PHD finger	0.0196	0.045	0.0419
Brugia malayi	FAT domain containing protein	0.0445	0.1284	0.1256
Loa Loa (eye worm)	hypothetical protein	0.0642	0.1943	0.1943
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.3044	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0576	0.1722	0.1709
Onchocerca volvulus		0.0196	0.045	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.045	0.0435
Onchocerca volvulus		0.0196	0.045	0.5
Loa Loa (eye worm)	hypothetical protein	0.0196	0.045	0.045
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.3044	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.3044	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2264	0.7384	0.738
Trichomonas vaginalis	conserved hypothetical protein	0.0445	0.1284	0.127
Trypanosoma cruzi	target of rapamycin kinase 3	0.2424	0.792	0.7822
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0576	0.1722	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2264	0.7384	0.738
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2042	0.6639	0.6634
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1641	0.5295	0.5288
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1819	0.5891	0.5885
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2264	0.7384	0.738
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2264	0.7384	0.738
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0196	0.045	0.0435
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.045	0.0419
Toxoplasma gondii	target of rapamycin (TOR), putative	0.2264	0.7384	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0576	0.1722	0.1696
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0196	0.045	0.0419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1021	0.3215	0.3204
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0196	0.045	0.0398
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.3044	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0196	0.045	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0379	0.1063	0.0642
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0196	0.045	0.0435
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0576	0.1722	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.045	0.045
Trichomonas vaginalis	conserved hypothetical protein	0.0642	0.1943	0.193
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.3044	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.2424	0.792	0.7822

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-5.67	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.593	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)	-5.591	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.416	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)	-5.408	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.339	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.172	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)	-4.928	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
GI50 (functional)	-4.56	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
IC90 (functional)	< 6.25 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv	ChEMBL.	25128670

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: CHEMBL2002954

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 1644999