TDR Targets

Basic information

Technical information

TDR Targets ID: 456965
Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl ]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amin e
MW: 382.819 | Formula: C20H16ClFN4O
H donors: 1 H acceptors: 2 LogP: 4.85 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnn2c1c(C)cc2
InChi: 1S/C20H16ClFN4O/c1-13-7-8-26-19(13)20(23-12-24-26)25-16-5-6-18(17(21)10-16)27-11-14-3-2-4-15(22)9-14/h2-10,12H,11H2,1H3,(H,23,24,25)
InChiKey: UXFJZTSGDOCCSL-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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-amine
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-methyl-4-pyrrolo[2,1-f][1,2,4]triazinamine
[3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	epidermal growth factor receptor	Starlite/ChEMBL	References
Homo sapiens	erb-b2 receptor tyrosine kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Loa Loa (eye worm)	TK/EGFR protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis		Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Brugia malayi	Furin-like cysteine rich region family protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus multilocularis	epidermal growth factor receptor	Get druggable targets OG5_128597	All targets in OG5_128597
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-2 precursor, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	Tyrosine-protein kinase transforming protein erbB, putative	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_128597	All targets in OG5_128597

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
Echinococcus granulosus	epidermal growth factor receptor	0.0194	0.2627	0.496
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0252	0.357	0.6211
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0038	0.0038
Echinococcus granulosus	dna polymerase kappa	0.0042	0.0202	0.0382
Brugia malayi	polk-prov protein	0.0032	0.0038	0.0038
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.047	0.0857
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.047	0.0888
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.047	0.0857
Loa Loa (eye worm)	glutaminase 2	0.0281	0.4022	0.7585
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0377	0.5573	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0115	0.1371	0.2588
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0234	0.3272	0.5612
Loa Loa (eye worm)	TK/EGFR protein kinase	0.036	0.5297	1
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0654	1	0.5
Schistosoma mansoni	lipoxygenase	0.0085	0.0883	0.1638
Schistosoma mansoni	glutaminase	0.0281	0.4022	0.7585
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0651	0.9962	0.9933
Trichomonas vaginalis	set domain proteins, putative	0.0243	0.3422	0.5995
Trypanosoma brucei	DNA polymerase IV, putative	0.0035	0.0094	0.0969
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0085	0.0894	0.166
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0147	0.1875	0.0502
Schistosoma mansoni	tyrosine kinase	0.0191	0.2595	0.4881
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0194	0.2627	0.496
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.037	0.5461	1
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.047	0.0857
Echinococcus multilocularis	transcription factor Dp 1	0.0039	0.0155	0.026
Mycobacterium ulcerans	glutaminase	0.0281	0.4022	0.3914
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0121	0.1466	0.2744
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0068	0.0613	0.1126
Loa Loa (eye worm)	glutaminase	0.0281	0.4022	0.7585
Echinococcus granulosus	transcription factor Dp 1	0.0039	0.0155	0.0294
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0068	0.0613	1
Schistosoma mansoni	tyrosine kinase	0.0115	0.1371	0.2563
Echinococcus multilocularis	insulin receptor	0.0115	0.1371	0.2563
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0202	0.2858
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0377	0.5573	0.5502
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0055	0.0407	0.0737
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Schistosoma mansoni	tyrosine kinase	0.0194	0.2627	0.4943
Echinococcus granulosus	insulin receptor	0.0115	0.1371	0.2588
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0068	0.0613	0.1126
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Schistosoma mansoni	tyrosine kinase	0.0194	0.2627	0.4943
Onchocerca volvulus		0.0085	0.0894	0.2574
Schistosoma mansoni	tyrosine kinase	0.0191	0.2595	0.4881
Brugia malayi	Pre-SET motif family protein	0.0214	0.2949	0.5552
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.037	0.5461	0.9714
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.047	0.0275
Echinococcus multilocularis	epidermal growth factor receptor	0.0194	0.2627	0.4943
Echinococcus granulosus	epidermal growth factor receptor	0.036	0.5297	1
Schistosoma mansoni	tyrosine kinase	0.0191	0.2595	0.4881
Schistosoma mansoni	tyrosine kinase	0.0115	0.1371	0.2563
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.037	0.5461	0.5388
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.03	0.4333	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.03	0.4333	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0651	0.9962	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0121	0.1466	0.2768
Brugia malayi	Furin-like cysteine rich region family protein	0.036	0.5297	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Echinococcus multilocularis		0.0111	0.1313	0.2453
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0377	0.5573	0.2188
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0894	0.166
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0234	0.3272	0.409
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0068	0.0613	0.1157
Brugia malayi	glutaminase DH11.1	0.0281	0.4022	0.7585
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Trypanosoma brucei	unspecified product	0.0035	0.0094	0.0969
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0085	0.0894	0.166
Giardia lamblia	Fructose-bisphosphate aldolase	0.03	0.4333	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.047	0.0275
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Schistosoma mansoni	lipoxygenase	0.0121	0.1466	0.2744
Trypanosoma brucei	DNA polymerase IV, putative	0.0042	0.0202	0.2858
Plasmodium vivax	SET domain protein, putative	0.0031	0.0018	0.5
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0125	0.153	0.2122
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Loa Loa (eye worm)	TK/INSR protein kinase	0.0115	0.1371	0.2563
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0613	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0068	0.0613	0.1126
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0085	0.0894	0.166
Schistosoma mansoni	tyrosine kinase	0.036	0.5297	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0613	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0147	0.1875	0.1714
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.03	0.4333	0.7691
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0134	0.1679	0.2422
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0068	0.0613	1
Echinococcus multilocularis	dna polymerase kappa	0.0042	0.0202	0.0349
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0068	0.0613	0.1126
Onchocerca volvulus		0.0243	0.3422	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0115	0.1371	0.2563
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Trichomonas vaginalis	conserved hypothetical protein	0.0377	0.5573	1
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0134	0.1679	0.1513
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0654	1	1
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0252	0.357	0.3451
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0018	0.0034
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0252	0.357	0.4857
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0147	0.1875	0.2814
Brugia malayi	Protein kinase domain containing protein	0.0115	0.1371	0.2563
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0202	0.2858
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.2949	0.5552
Echinococcus granulosus	L aminoadipate semialdehyde	0.0085	0.0894	0.1688
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0018	0.5
Trichomonas vaginalis	glutaminase, putative	0.0281	0.4022	0.7113
Echinococcus multilocularis	epidermal growth factor receptor	0.036	0.5297	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.25 uM	Inhibition of EGFR	ChEMBL.	17270437
IC50 (binding)	= 0.25 uM	Inhibition of EGFR	ChEMBL.	17270437
IC50 (binding)	= 0.43 uM	Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells	ChEMBL.	17270437
IC50 (binding)	= 0.43 uM	Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells	ChEMBL.	17270437

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: CHEMBL247101
PubChem: 22055269

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 456965