TDR Targets

Basic information

Technical information

TDR Targets ID: 410550
Name: N-[2-[3-(dimethylamino)propyl-methylamino]-5- (trifluoromethyl)phenyl]-2-fluoro-5-[3-[2-(me thylamino)pyrimidin-4-yl]pyridin-2-yl]oxybenz amide
MW: 597.606 | Formula: C30H31F4N7O2
H donors: 2 H acceptors: 4 LogP: 5.31 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CNc1nccc(n1)c1cccnc1Oc1ccc(c(c1)C(=O)Nc1cc(ccc1N(CCCN(C)C)C)C(F)(F)F)F
InChi: 1S/C30H31F4N7O2/c1-35-29-37-14-12-24(39-29)21-7-5-13-36-28(21)43-20-9-10-23(31)22(18-20)27(42)38-25-17-19(30(32,33)34)8-11-26(25)41(4)16-6-15-40(2)3/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,38,42)(H,35,37,39)
InChiKey: CRIVQNIFBMFYFY-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

N-[2-[3-(dimethylamino)propyl-methyl-amino]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridyl]oxy]benzamide
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-[2-(methylamino)-4-pyrimidinyl]-2-pyridyl]oxy]benzamide
N-[2-[3-(dimethylamino)propyl-methyl-amino]-5-(trifluoromethyl)phenyl]-2-fluoro-5-[3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl]oxy-benzamide
N-[2-(3-dimethylaminopropyl-methylamino)-5-(trifluoromethyl)phenyl]-2-fluoro-5-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxybenzamide
N-[2-(3-dimethylaminopropyl-methyl-amino)-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-(2-methylaminopyrimidin-4-yl)-2-pyridyl]oxy]benzamide
N-[2-(3-dimethylaminopropyl-methylamino)-5-(trifluoromethyl)phenyl]-2-fluoro-5-[[3-(2-methylamino-4-pyrimidinyl)-2-pyridyl]oxy]benzamide
N-[2-(3-dimethylaminopropyl-methyl-amino)-5-(trifluoromethyl)phenyl]-2-fluoro-5-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TEK tyrosine kinase, endothelial	Starlite/ChEMBL	References
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
Brugia malayi	Immunoglobulin I-set domain containing protein	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

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
Brugia malayi	Cytochrome P450 family protein	0.0021	0.0668	0.0599
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0072	0.36	0.3553
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0065	0.3207	0.8886
Leishmania major	cytochrome p450-like protein	0.0021	0.0668	0.1582
Onchocerca volvulus	Tyrosine kinase homolog	0.0172	0.931	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0084	0.0084
Loa Loa (eye worm)	cytochrome P450 family protein	0.0021	0.0668	0.0668
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0012	0.0117	0.0559
Brugia malayi	hypothetical protein	0.0011	0.0084	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0084	0.0084
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0016	0.0343	0.0272
Trichomonas vaginalis	MYB, putative	0.0021	0.0645	1
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.0094	0.0059
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0012	0.0117	0.0559
Echinococcus granulosus	acetylcholinesterase	0.0065	0.3207	0.8886
Echinococcus granulosus	defective proboscis extension response	0.0011	0.0094	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0084	0.0084
Loa Loa (eye worm)	carboxylesterase	0.0065	0.3207	0.3207
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0012	0.0117	1
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0012	0.0117	1
Loa Loa (eye worm)	carboxylesterase	0.0011	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3207	0.3207
Echinococcus multilocularis	carboxylesterase 5A	0.0065	0.3207	0.8886
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0639	0.9899
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Trichomonas vaginalis	MYB72, putative	0.0021	0.0639	0.9899
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0117	0.0044
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0012	0.0117	1
Schistosoma mansoni	cytochrome P450	0.0012	0.0117	0.0124
Echinococcus multilocularis	acetylcholinesterase	0.0065	0.3207	0.8886
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0012	0.0117	0.0559
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0084	0.0031
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0072	0.36	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0011	0.0073	0.0073
Schistosoma mansoni	cell adhesion molecule	0.0019	0.0553	0.1361
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0639	0.9899
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0304	0.0304
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0072	0.36	1
Echinococcus granulosus	neuroglian	0.0014	0.0259	0.0526
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0012	0.0117	1
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0012	0.0117	0.0559
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0012	0.0117	0.0559
Trichomonas vaginalis	MYB3r3, putative	0.0021	0.0639	0.9899
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0343	0.0343
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0012	0.0117	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0343	0.0343
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0639	0.9899
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.36	1
Trichomonas vaginalis	C-MYB, putative	0.0021	0.0639	0.9899
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.36	1
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0012	0.0117	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0072	0.36	1
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0012	0.0117	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0033	0.1316	0.1316
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0084	0.0084
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0094	0.0059
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0639	0.9899
Echinococcus granulosus	para nitrobenzyl esterase	0.0011	0.0084	0.0031
Schistosoma mansoni	hypothetical protein	0.0012	0.0117	0.0124
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0012	0.0117	1
Schistosoma mansoni	acetylcholinesterase	0.0011	0.0084	0.0031
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0011	0.0084	0.0031
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0012	0.0117	0.0559
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0012	0.0117	0.0559
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0012	0.0117	1
Brugia malayi	Carboxylesterase family protein	0.0011	0.0084	0.0011
Schistosoma mansoni	nephrin	0.0018	0.0508	0.1232
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0012	0.0117	1
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0094	0.0059
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0645	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0011	0.0084	0.0031
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0012	0.0117	1
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0012	0.0117	0.0559
Trichomonas vaginalis	pc-MYB2, putative	0.0021	0.0639	0.9899
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0084	0.0084
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0012	0.0117	0.0559
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0012	0.0117	1
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0639	0.9899
Trypanosoma cruzi	cytochrome P450, putative	0.0021	0.0668	0.1582
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0084	0.0031
Echinococcus multilocularis	acetylcholinesterase	0.0065	0.3207	0.8886
Loa Loa (eye worm)	acetylcholinesterase 1	0.0065	0.3207	0.3207
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0012	0.0117	0.0559
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0012	0.0117	0.0559
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0011	0.0084	0.0031
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0072	0.36	1
Echinococcus granulosus	transcription factor Dp 1	0.0042	0.1852	0.5043
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3207	0.3207
Echinococcus multilocularis	neuroligin	0.0011	0.0084	0.0031
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0012	0.0117	1
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0072	0.36	0.36
Echinococcus multilocularis	neuroglian	0.0014	0.0259	0.0526
Trypanosoma cruzi	cytochrome P450, putative	0.0021	0.0668	0.1582
Trichomonas vaginalis	C-MYB, putative	0.0021	0.0639	0.9899
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0012	0.0117	0.0559
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0012	0.0117	0.0559
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0012	0.0117	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0073	0.0073
Brugia malayi	Carboxylesterase family protein	0.0011	0.0084	0.0011
Echinococcus multilocularis	roundabout 2	0.0022	0.0718	0.1828
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0094	0.0059
Loa Loa (eye worm)	cytochrome P450 family protein	0.0021	0.0668	0.0668
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0072	0.36	1
Brugia malayi	Carboxylesterase family protein	0.0011	0.0084	0.0011
Loa Loa (eye worm)	CYP4Cod1	0.0021	0.0668	0.0668
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0072	0.36	1
Brugia malayi	Carboxylesterase family protein	0.0065	0.3207	0.3157
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0021	0.0668	1
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0012	0.0117	0.0559
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0012	0.0117	0.0559
Echinococcus granulosus	Immunoglobulin	0.0011	0.0094	0.0059
Trypanosoma brucei	cytochrome P450, putative	0.0021	0.0668	0.1582
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0012	0.0117	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0469	0.0469
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0012	0.0117	1
Brugia malayi	Cytochrome P450 family protein	0.0033	0.1316	0.1253
Schistosoma mansoni	gliotactin	0.0011	0.0084	0.0031
Brugia malayi	cytochrome P450	0.0012	0.0117	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0084	0.0084
Echinococcus multilocularis	para nitrobenzyl esterase	0.0011	0.0084	0.0031
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0639	0.9899
Brugia malayi	Carboxylesterase family protein	0.0011	0.0084	0.0011
Echinococcus granulosus	carboxylesterase 5A	0.0065	0.3207	0.8886
Brugia malayi	Cytochrome P450 family protein	0.0021	0.0668	0.0599
Echinococcus multilocularis		0.0012	0.0117	0.0124
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0012	0.0117	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0084	0.0084
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0343	0.0343
Onchocerca volvulus		0.0167	0.9013	0.9679
Loa Loa (eye worm)	carboxylesterase	0.0011	0.0084	0.0084
Brugia malayi	Fibronectin type III domain containing protein	0.0016	0.0343	0.0272
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0012	0.0117	1
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0304	0.0655
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0012	0.0117	1
Echinococcus multilocularis	transcription factor Dp 1	0.0042	0.1852	0.5043
Loa Loa (eye worm)	cytochrome P450	0.0012	0.0117	0.0117
Trichomonas vaginalis	r2r3-MYB transcription factor, putative	0.0021	0.0645	1
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0012	0.0117	0.0559
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0011	0.0073	0.0073
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0012	0.0117	0.0559
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0094	0.0059
Echinococcus granulosus	neuroligin	0.0011	0.0084	0.0031
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0011	0.0084	0.0031
Brugia malayi	hypothetical protein	0.0016	0.0343	0.0272
Echinococcus granulosus	twitchin	0.0014	0.0259	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0469	0.0469
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0012	0.0117	1
Echinococcus granulosus	cytochrome P450 2K1	0.0012	0.0117	0.0124
Trichomonas vaginalis	pc-MYB2, putative	0.0021	0.0639	0.9899
Echinococcus granulosus	roundabout 2	0.0022	0.0718	0.1828
Echinococcus granulosus	BC026374 protein S09 family	0.0011	0.0084	0.0031
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0094	0.0059
Echinococcus granulosus	acetylcholinesterase	0.0065	0.3207	0.8886
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0012	0.0117	0.0559
Toxoplasma gondii	Myb family DNA-binding domain-containing protein	0.0021	0.0645	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0011	0.0084	0.0031
Mycobacterium leprae	Conserved hypothetical protein	0.0012	0.0117	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0011	0.0084	0.0031
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0012	0.0117	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0012	0.0117	1
Mycobacterium leprae	putative cytochrome p450	0.0012	0.0117	0.5
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0184	1	1
Brugia malayi	Carboxylesterase family protein	0.0065	0.3207	0.3157
Giardia lamblia	Myb 1-like protein	0.0021	0.0645	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 722 ml/hr.kg	Clearance in iv dosed rat	ChEMBL.	17253678
F (ADMET)	= 32 %	Oral bioavailability in Sprague-Dawley rat at 10 mg/kg, po	ChEMBL.	17253678
IC50 (binding)	= 4 nM	Inhibition of Tie2 by HTRF assay	ChEMBL.	17253678
IC50 (binding)	= 4 nM	Inhibition of Tie2 by HTRF assay	ChEMBL.	17253678
IC50 (binding)	= 46 nM	Inhibition of KDR by HTRF assay	ChEMBL.	17253678
IC50 (functional)	= 46 nM	Inhibition of angiopoietin1-stimulated Tie2 phosphorylation in EA.hy926 cells	ChEMBL.	17253678
IC50 (binding)	= 46 nM	Inhibition of KDR by HTRF assay	ChEMBL.	17253678
IC50 (functional)	= 46 nM	Inhibition of angiopoietin1-stimulated Tie2 phosphorylation in EA.hy926 cells	ChEMBL.	17253678
Selectivity ratio (binding)	= 11	Selectivity for Tie2 over KDR	ChEMBL.	17253678

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: CHEMBL218646
PubChem: 16108997

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 410550