TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 355.396 | Formula: C20H17N7
H donors: 1 H acceptors: 4 LogP: 2.83 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccn2c1c(ncn2)Nc1ccc2c(c1)cnn2Cc1cccnc1
InChi: 1S/C20H17N7/c1-14-6-8-26-19(14)20(22-13-24-26)25-17-4-5-18-16(9-17)11-23-27(18)12-15-3-2-7-21-10-15/h2-11,13H,12H2,1H3,(H,22,24,25)
InChiKey: OSNPLDLPFDTALJ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

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	hypothetical 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
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_128597	All targets in OG5_128597
Schistosoma japonicum	IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing	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 multilocularis	epidermal growth factor receptor	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	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
Loa Loa (eye worm)	TK/EGFR protein 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
Schistosoma japonicum	ko:K05085 receptor tyrosine-protein kinase erbB-4, 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
Echinococcus multilocularis		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	IPR000494,EGF receptor, L domain,domain-containing	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
Schistosoma japonicum	Epidermal growth factor receptor precursor, putative	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 multilocularis	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
Schistosoma japonicum	Receptor tyrosine-protein kinase erbB-4 precursor, putative	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
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0137	0.1679	0.2422
Schistosoma mansoni	tyrosine kinase	0.0194	0.2565	0.4933
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0202	0.2858
Onchocerca volvulus		0.0248	0.3422	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.0613	0.1151
Echinococcus multilocularis	epidermal growth factor receptor	0.036	0.5182	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0306	0.4333	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.036	0.5182	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0385	0.5573	1
Echinococcus multilocularis	insulin receptor	0.0115	0.1334	0.2549
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.0613	0.1151
Echinococcus granulosus	epidermal growth factor receptor	0.0194	0.2565	0.4951
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.0613	0.1151
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0155	0.0266
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0087	0.0894	0.1697
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.2949	0.5677
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0613	1
Brugia malayi	Protein kinase domain containing protein	0.0115	0.1334	0.2549
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0038	0.0039
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0137	0.1679	0.1513
Echinococcus granulosus	insulin receptor	0.0115	0.1334	0.2575
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0128	0.153	0.2122
Brugia malayi	Furin-like cysteine rich region family protein	0.036	0.5182	1
Onchocerca volvulus		0.0087	0.0894	0.2574
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.047	0.0876
Trichomonas vaginalis	glutaminase, putative	0.0286	0.4022	0.7113
Schistosoma mansoni	lipoxygenase	0.0086	0.0883	0.1675
Schistosoma mansoni	tyrosine kinase	0.0191	0.2533	0.4871
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Trypanosoma brucei	unspecified product	0.0036	0.0094	0.0969
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0613	1
Trichomonas vaginalis	set domain proteins, putative	0.0248	0.3422	0.5995
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0258	0.357	0.6211
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0018	0.5
Echinococcus multilocularis		0.0111	0.1277	0.2439
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.047	0.0275
Schistosoma mansoni	lipoxygenase	0.0124	0.1466	0.2805
Schistosoma mansoni	tyrosine kinase	0.036	0.5182	1
Brugia malayi	Pre-SET motif family protein	0.0218	0.2949	0.5677
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.015	0.1875	0.1714
Schistosoma mansoni	tyrosine kinase	0.0115	0.1334	0.2549
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0306	0.4333	1
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0385	0.5573	0.5502
Brugia malayi	glutaminase DH11.1	0.0286	0.4022	0.7754
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.015	0.1875	0.0502
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.006	0.047	0.0876
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0124	0.1466	0.2805
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0667	1	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0087	0.0894	0.1697
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Brugia malayi	polk-prov protein	0.0033	0.0038	0.0039
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0202	0.0357
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0665	0.9962	0.9933
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Schistosoma mansoni	tyrosine kinase	0.0194	0.2565	0.4933
Echinococcus granulosus	L aminoadipate semialdehyde	0.0087	0.0894	0.1726
Schistosoma mansoni	tyrosine kinase	0.0191	0.2533	0.4871
Trichomonas vaginalis	conserved hypothetical protein	0.0385	0.5573	1
Loa Loa (eye worm)	glutaminase	0.0286	0.4022	0.7754
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.006	0.047	0.0275
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.0613	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0378	0.5461	0.9714
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0378	0.5461	1
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.006	0.047	0.0908
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0665	0.9962	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0894	0.1697
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0407	0.0753
Plasmodium vivax	SET domain protein, putative	0.0031	0.0018	0.5
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.015	0.1875	0.2814
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0239	0.3272	0.409
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0202	0.2858
Echinococcus granulosus	transcription factor Dp 1	0.004	0.0155	0.03
Echinococcus multilocularis	epidermal growth factor receptor	0.0194	0.2565	0.4933
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0115	0.1334	0.2575
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0306	0.4333	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.0613	0.1182
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0087	0.0894	0.1697
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.0613	1
Schistosoma mansoni	tyrosine kinase	0.0115	0.1334	0.2549
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.006	0.047	0.0876
Mycobacterium ulcerans	glutaminase	0.0286	0.4022	0.3914
Schistosoma mansoni	tyrosine kinase	0.0191	0.2533	0.4871
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0202	0.0391
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.4333	0.7691
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0385	0.5573	0.2188
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0115	0.1334	0.2549
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0258	0.357	0.4857
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0239	0.3272	0.5612
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0094	0.0969
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Loa Loa (eye worm)	TK/EGFR protein kinase	0.036	0.5182	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0115	0.1334	0.2549
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0124	0.1466	0.283
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0258	0.357	0.3451
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0667	1	0.5
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0194	0.2565	0.4951
Schistosoma mansoni	glutaminase	0.0286	0.4022	0.7754
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0018	0.0035
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0202	0.2858
Loa Loa (eye worm)	glutaminase 2	0.0286	0.4022	0.7754
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0378	0.5461	0.5388
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.0613	0.1151

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.25 uM	Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells	ChEMBL.	17270437
IC50 (binding)	= 0.25 uM	Inhibition of human recombinant cytoplasmic HER2 kinase expressed in Sf9 cells	ChEMBL.	17270437
IC50 (binding)	= 1.8 uM	Inhibition of EGFR	ChEMBL.	17270437
IC50 (binding)	= 1.8 uM	Inhibition of EGFR	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: CHEMBL394463

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 456969