TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 393.484 | Formula: C25H23N5
H donors: 2 H acceptors: 3 LogP: 5.22 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc2c(c1)CC(C2)Nc1ncc2c(c1)c(ncn2)NC1Cc2c(C1)cccc2
InChi: 1S/C25H23N5/c1-2-6-17-10-20(9-16(17)5-1)29-24-13-22-23(14-26-24)27-15-28-25(22)30-21-11-18-7-3-4-8-19(18)12-21/h1-8,13-15,20-21H,9-12H2,(H,26,29)(H,27,28,30)
InChiKey: PGMMCYICINXNRP-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Metabotropic glutamate receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	Metabotropic glutamate receptor precursor.	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095

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
Entamoeba histolytica	P-glycoprotein-2	0.0022	0.0061	0.0046
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.0077	0.0025
Echinococcus granulosus	cyclin dependent kinase 1	0.0312	0.2041	0.2028
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0072	0.0404	0.0388
Trichomonas vaginalis	CMGC family protein kinase	0.0312	0.2041	1
Loa Loa (eye worm)	glutamate receptor	0.0049	0.0248	0.0248
Entamoeba histolytica	hypothetical protein	0.0072	0.0404	0.177
Trypanosoma brucei	DNA polymerase eta, putative	0.0047	0.0234	0.1105
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.1479	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0061	0.0044
Schistosoma mansoni	smdr2	0.0022	0.0061	0.0009
Trichomonas vaginalis	DNA polymerase eta, putative	0.002	0.0052	0.0174
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0061	0.0044
Schistosoma mansoni	transcription factor LCR-F1	0.0072	0.0404	0.0354
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0061	0.0219
Brugia malayi	ABC transporter family protein	0.0022	0.0061	0.0061
Entamoeba histolytica	hypothetical protein	0.0072	0.0404	0.177
Entamoeba histolytica	hypothetical protein	0.0072	0.0404	0.177
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0061	0.0219
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.1479	1	1
Leishmania major	DNA polymerase eta, putative	0.0047	0.0234	0.0914
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Trypanosoma cruzi	cdc2-related kinase 3	0.0312	0.2041	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0033	0.0139	0.0393
Entamoeba histolytica	P-glycoprotein-2	0.0022	0.0061	0.0046
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0312	0.2041	0.2041
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0061	0.0044
Brugia malayi	Protein kinase domain containing protein	0.0312	0.2041	0.2041
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0061	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0305	0.1993	0.1993
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Schistosoma mansoni	multidrug resistance protein	0.0022	0.0061	0.0009
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0061	0.0219
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0022	0.0061	1
Echinococcus granulosus	cyclin dependent kinase 5	0.0312	0.2041	0.2028
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0061	0.0044
Schistosoma mansoni	serine/threonine protein kinase	0.0312	0.2041	0.1999
Echinococcus multilocularis	ATP binding cassette sub family B	0.0021	0.006	0.0043
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0312	0.2041	0.2041
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0061	0.0219
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0061	0.0044
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0052	0.021
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0788	0.0788
Trichomonas vaginalis	abcb9, putative	0.0022	0.0061	0.0219
Entamoeba histolytica	P-glycoprotein-2, putative	0.0022	0.0061	0.0046
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0061	0.0219
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0312	0.2041	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0061	0.0044
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0052	0.0035
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0061	0.0044
Entamoeba histolytica	hypothetical protein	0.0072	0.0404	0.177
Entamoeba histolytica	P-glycoprotein-1	0.0022	0.0061	0.0046
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Schistosoma mansoni	serine/threonine protein kinase	0.0312	0.2041	0.1999
Echinococcus granulosus	cyclin dependent kinase	0.0312	0.2041	0.2028
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Loa Loa (eye worm)	hypothetical protein	0.0021	0.006	0.006
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0061	0.0219
Schistosoma mansoni	microtubule-associated protein tau	0.0656	0.4385	0.4355
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.0325	0.0309
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0061	0.0219
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0788	0.0788
Trichomonas vaginalis	abcb9, putative	0.0022	0.0061	0.0219
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0061	0.0219
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0312	0.2041	0.2041
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.0325	0.0309
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0061	0.0219
Echinococcus multilocularis	cyclin dependent kinase 5	0.0312	0.2041	0.2028
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0061	0.0044
Entamoeba histolytica	cell division protein kinase 2, putative	0.0312	0.2041	1
Trichomonas vaginalis	taga, putative	0.0022	0.0061	0.0219
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0052	0.021
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.077	0.5167	0.5159
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.0194	0.0177
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.002	0.0052	0.0174
Leishmania major	DNA polymerase eta, putative	0.0033	0.0139	0.0436
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.0294	0.0243
Entamoeba histolytica	P-glycoprotein 5, putative	0.0022	0.0061	0.0046
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0052	0.0052
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Trypanosoma brucei	cdc2-related kinase 3	0.0312	0.2041	1
Schistosoma mansoni	DNA polymerase eta	0.0047	0.0234	0.0183
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0022	0.0061	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0061	0.0061
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0234	0.0234
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Plasmodium falciparum	protein kinase 5	0.0312	0.2041	1
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.1479	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Echinococcus granulosus	microtubule associated protein 2	0.0656	0.4385	0.4375
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.0194	0.0177
Brugia malayi	hypothetical protein	0.0072	0.0404	0.0404
Schistosoma mansoni	multidrug resistance protein	0.0022	0.0061	0.0009
Schistosoma mansoni	serine/threonine protein kinase	0.1479	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0052	0.0052
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0217	0.0217
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0248	0.0248
Echinococcus multilocularis	multidrug resistance protein 1	0.0022	0.0061	0.0044
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0021	0.006	0.0043
Entamoeba histolytica	P-glycoprotein-5	0.0022	0.0061	0.0046
Loa Loa (eye worm)	glutamate receptor	0.0019	0.0046	0.0046
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0072	0.0404	0.0388
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0052	0.0035
Echinococcus granulosus	dna polymerase eta	0.0047	0.0234	0.0217
Echinococcus multilocularis	cyclin dependent kinase	0.0312	0.2041	0.2028
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0052	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0061	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0061	0.0061
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0061	0.0044
Trichomonas vaginalis	abcb9, putative	0.0022	0.0061	0.0219
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Giardia lamblia	Kinase, CMGC CDK	0.0312	0.2041	1
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0061	0.0219
Brugia malayi	multidrug resistance protein 3	0.0022	0.0061	0.0061
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0022	0.0061	0.0046
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0061	0.0219
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0077	0.0077
Echinococcus multilocularis	multidrug resistance protein 1	0.0022	0.0061	0.0044
Brugia malayi	hypothetical protein	0.0128	0.0788	0.0788
Trypanosoma cruzi	cdc2-related kinase 3	0.0312	0.2041	1
Echinococcus multilocularis	microtubule associated protein 2	0.0656	0.4385	0.4375
Onchocerca volvulus	Huntingtin homolog	0.0128	0.0788	1
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0052	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0061	0.0219
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Loa Loa (eye worm)	hypothetical protein	0.006	0.0325	0.0325
Trypanosoma cruzi	DNA polymerase eta, putative	0.0047	0.0234	0.0914
Trypanosoma cruzi	cdc2-related kinase 1	0.0312	0.2041	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.0312	0.2041	1
Schistosoma mansoni	multidrug resistance protein	0.0022	0.0061	0.0009
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0052	0.021
Leishmania major	p-glycoprotein	0.0022	0.0061	0.0046
Trypanosoma brucei	unspecified product	0.002	0.0052	0.021
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0061	0.0044
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.0194	0.0142
Echinococcus multilocularis	dna polymerase eta	0.0047	0.0234	0.0217
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0312	0.2041	0.2028
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0022	0.0061	0.0219
Trichomonas vaginalis	CMGC family protein kinase	0.0312	0.2041	1
Trypanosoma brucei	cdc2-related kinase 1	0.0312	0.2041	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0022	0.0061	0.5
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0312	0.2041	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0022	0.0061	0.0061
Echinococcus multilocularis	cyclin dependent kinase 1	0.0312	0.2041	0.2028
Brugia malayi	cell division control protein 2 homolog	0.0312	0.2041	0.2041
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0061	0.0219
Echinococcus granulosus	dna polymerase kappa	0.002	0.0052	0.0035
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0061	0.0219
Trypanosoma cruzi	cdc2-related kinase 1	0.0312	0.2041	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Schistosoma mansoni	hypothetical protein	0.0072	0.0404	0.0354
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0061	0.0219
Entamoeba histolytica	P-glyco protein 6, putative	0.0022	0.0061	0.0046
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0052	0.021
Giardia lamblia	Kinase, CMGC CDK	0.0312	0.2041	1
Echinococcus multilocularis	cyclin dependent kinase 1	0.0312	0.2041	0.2028
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0052	0.0035
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0312	0.2041	1
Onchocerca volvulus	Huntingtin homolog	0.0128	0.0788	1
Trichomonas vaginalis	CMGC family protein kinase	0.0312	0.2041	1
Plasmodium vivax	protein kinase Crk2	0.0312	0.2041	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0047	0.0234	0.0234
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0061	0.0044
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0022	0.0061	0.0061
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0061	0.0044
Trypanosoma cruzi	DNA polymerase eta, putative	0.0033	0.0139	0.0436

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 31 nM	Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge	ChEMBL.	19289283

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: CHEMBL513018

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 1009513