TDR Targets

Basic information

Technical information

TDR Targets ID: 433508
Name: 4-[[2-[4-chloro-3-[(4-methylpiperazin-1-yl)me thyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-meth ylpyridine-2-carboxamide
MW: 506.984 | Formula: C26H27ClN6O3
H donors: 2 H acceptors: 3 LogP: 3.98 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CNC(=O)c1nccc(c1)Oc1ccc2c(c1)nc(o2)Nc1ccc(c(c1)CN1CCN(CC1)C)Cl
InChi: 1S/C26H27ClN6O3/c1-28-25(34)23-15-20(7-8-29-23)35-19-4-6-24-22(14-19)31-26(36-24)30-18-3-5-21(27)17(13-18)16-33-11-9-32(2)10-12-33/h3-8,13-15H,9-12,16H2,1-2H3,(H,28,34)(H,30,31)
InChiKey: QLGYPFBXPCFQHJ-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

4-[[2-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
4-[[2-[4-chloro-3-[(4-methyl-1-piperazinyl)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-2-pyridinecarboxamide
4-[[2-[[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]amino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide
4-[[2-[4-chloro-3-[(4-methylpiperazino)methyl]anilino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-picolinamide
4-[[2-[[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]amino]-1,3-benzoxazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
4-[[2-[[4-chloro-3-[(4-methyl-1-piperazinyl)methyl]phenyl]amino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-2-pyridinecarboxamide
4-[[2-[[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]amino]-1,3-benzoxazol-5-yl]oxy]-N-methyl-picolinamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	kinase insert domain receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320

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
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0322	0.0827	0.2047
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0386	0.0999	0.0999
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0386	0.0999	1
Loa Loa (eye worm)	hypothetical protein	0.0168	0.0408	0.4088
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0074	0.0153	0.5
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0242	0.061	0.5399
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0074	0.0153	0.0153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0542	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0153	0.1534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0074	0.0153	0.5
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0386	0.0999	0.2422
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0542	0.4601
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0386	0.0999	1
Loa Loa (eye worm)	hypothetical protein	0.0217	0.0542	0.5429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0074	0.0153	0.0153
Echinococcus multilocularis	Zinc finger, PHD finger	0.0074	0.0153	0.0153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0217	0.0542	0.1182
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0322	0.0827	0.7966
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0625	0.6261
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0074	0.0153	0.0153
Giardia lamblia	GTOR	0.0386	0.0999	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0386	0.0999	0.257
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Schistosoma mansoni	hypothetical protein	0.0168	0.0408	0.3017
Echinococcus granulosus	serine protein kinase ATM	0.0322	0.0827	0.0827
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0217	0.0542	0.4601
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0386	0.0999	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0217	0.0542	0.0542
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0217	0.0542	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Plasmodium vivax	hypothetical protein, conserved	0.0074	0.0153	0.5
Onchocerca volvulus		0.0167	0.0404	0.9596
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0542	0.4601
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0074	0.0153	0.1534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0143	0.0341	0.2219
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0074	0.0153	0.5
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0168	0.0408	0.0408
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0074	0.0153	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0322	0.0827	0.7966
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0153	0.1534
Leishmania major	hypothetical protein, conserved	0.136	0.3644	1
Echinococcus multilocularis		0.0074	0.0153	0.0153
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0386	0.0999	0.257
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0248	0.0625	0.1435
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0322	0.0827	0.7966
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0183	0.0447	0.4481
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0153	0.1534
Trypanosoma cruzi	hypothetical protein, conserved	0.1286	0.3443	1
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0074	0.0153	0.0153
Loa Loa (eye worm)	phosphatidylinositol 3	0.0386	0.0999	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0386	0.0999	1
Trichomonas vaginalis	conserved hypothetical protein	0.0242	0.061	0.5399
Onchocerca volvulus	Tyrosine kinase homolog	0.0171	0.0415	1
Entamoeba histolytica	hypothetical protein	0.0322	0.0827	0.7966
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0168	0.0408	0.0408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Mycobacterium leprae	conserved hypothetical protein	0.0074	0.0153	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0386	0.0999	0.0999
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0386	0.0999	1
Toxoplasma gondii	FATC domain-containing protein	0.0322	0.0827	0.7966
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0542	0.4601
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0386	0.0999	0.257
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0153	0.1534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0542	0.4601
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0242	0.061	0.5399
Loa Loa (eye worm)	hypothetical protein	0.0242	0.061	0.6105
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0074	0.0153	0.0153
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0074	0.0153	0.0153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Brugia malayi	FAT domain containing protein	0.0168	0.0408	0.3017
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0386	0.0999	0.0999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0386	0.0999	0.2422
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0074	0.0153	0.0153
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0074	0.0153	0.5
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0386	0.0999	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0153	0.1534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0074	0.0153	0.1534
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0386	0.0999	0.0999
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0179	0.0438	0.0865
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0183	0.0447	0.3481
Loa Loa (eye worm)	phosphatidylinositol 3	0.0386	0.0999	1
Plasmodium vivax	hypothetical protein	0.0074	0.0153	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0386	0.0999	1
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0074	0.0153	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0074	0.0153	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0168	0.0408	0.3017
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0386	0.0999	0.2422
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0386	0.0999	1
Trichomonas vaginalis	conserved hypothetical protein	0.0143	0.0341	0.2219
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0542	0.4601
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0153	0.1534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0217	0.0542	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Entamoeba histolytica	protein kinase rad3, putative	0.0217	0.0542	0.4601
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0074	0.0153	0.0153
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0074	0.0153	0.0153
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0386	0.0999	0.2422
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0074	0.0153	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0386	0.0999	0.257
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0179	0.0438	0.0815
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0242	0.061	0.5399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Echinococcus multilocularis	serine protein kinase ATM	0.0322	0.0827	0.0827
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0217	0.0542	0.0542
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0386	0.0999	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0386	0.0999	0.2422
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0386	0.0999	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0386	0.0999	0.257
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0074	0.0153	0.1534
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0386	0.0999	1
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0074	0.0153	0.0153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0217	0.0542	0.4601
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0074	0.0153	0.0153
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0074	0.0153	0.0153
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0322	0.0827	0.7966
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.3702	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 36 nM	Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs	ChEMBL.	17696416
IC50 (functional)	= 36 nM	Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs	ChEMBL.	17696416
IC50 (functional)	= 766 nM	Inhibition of VEGF-stimulated HUVEC cell proliferation after 72 hrs	ChEMBL.	17696416
Ki (functional)	= 4 nM	Inhibition of KDR phosphorylation	ChEMBL.	17696416
Ki (functional)	= 4 nM	Inhibition of KDR phosphorylation	ChEMBL.	17696416
Ki (functional)	= 12 nM	Inhibition of KDR phosphorylation	ChEMBL.	17696416

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: CHEMBL231469
PubChem: 11752517

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 433508