TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.453 | Formula: C22H25N3O2
H donors: 0 H acceptors: 2 LogP: 4.57 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCc1nc2n(c1N(C(=O)C1CC1)C)cccc2OCc1ccccc1C
InChi: 1S/C22H25N3O2/c1-4-18-21(24(3)22(26)16-11-12-16)25-13-7-10-19(20(25)23-18)27-14-17-9-6-5-8-15(17)2/h5-10,13,16H,4,11-12,14H2,1-3H3
InChiKey: ZXECXULBPAPOMS-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	Pre-SET motif family protein	0.0182	0.3183	0.3183
Loa Loa (eye worm)	hypothetical protein	0.0139	0.2388	0.2386
Plasmodium falciparum	protein arginine N-methyltransferase 5, putative	0.0552	1	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0584	0.0546
Echinococcus multilocularis	cpg binding protein	0.003	0.038	0.0378
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0313	0.0274
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0584	0.0582
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0012	0.004	0.0038
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.008	0.1296	0.1294
Schistosoma mansoni	hypothetical protein	0.0041	0.0584	0.0546
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0571	0.1474
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0352	0.0495
Echinococcus granulosus	chromobox protein 2	0.0012	0.004	0.0038
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0182	0.3183	0.3181
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0584	0.0546
Onchocerca volvulus		0.0039	0.0532	0.1365
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0139	0.2388	0.2386
Brugia malayi	Protein cec-1.	0.0012	0.004	0.004
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0017	0.013	0.0128
Trichomonas vaginalis	conserved hypothetical protein	0.0029	0.0352	0.0495
Brugia malayi	RNA binding protein	0.0146	0.2507	0.2507
Schistosoma mansoni	chromobox protein	0.0073	0.116	0.1124
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.0737	0.0977
Echinococcus multilocularis	chromobox protein 1	0.0073	0.116	0.1158
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0027	0.0313	0.0311
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0313	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0313	0.0311
Echinococcus granulosus	Chromo domain	0.0012	0.004	0.0038
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0018	0.016	0.019
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0571	0.0569
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0104	0.0102
Brugia malayi	hypothetical protein	0.0041	0.0584	0.0584
Loa Loa (eye worm)	CHromoDomain protein family member	0.0014	0.007	0.0068
Schistosoma mansoni	hypothetical protein	0.0139	0.2381	0.235
Entamoeba histolytica	hypothetical protein	0.0041	0.0584	0.0546
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0012	0.004	0.004
Echinococcus multilocularis	GPCR, family 2	0.0044	0.0633	0.0631
Echinococcus multilocularis	Chromobox protein 3	0.0012	0.004	0.0038
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.2507	0.2477
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0044	0.0633	0.0633
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.0737	0.0735
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0015	0.0095	0.0088
Brugia malayi	SET domain containing protein	0.0013	0.0069	0.0069
Brugia malayi	MAP kinase sur-1	0.005	0.0737	0.0737
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0017	0.013	0.0128
Schistosoma mansoni	cpg binding protein	0.0029	0.035	0.0311
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0014	0.007	0.003
Schistosoma mansoni	shk1 kinase-binding protein	0.0552	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0737	0.0977
Trichomonas vaginalis	chromobox protein, putative	0.0073	0.116	0.1777
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0044	0.0633	0.0631
Schistosoma mansoni	hypothetical protein	0.0044	0.0633	0.0596
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0017	0.013	0.009
Brugia malayi	Valyl-tRNA synthetase	0.0012	0.004	0.004
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0015	0.0104	0.0102
Echinococcus multilocularis	Chromo domain	0.0012	0.004	0.0038
Trypanosoma brucei	arginine N-methyltransferase, type II	0.0353	0.6341	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0038
Echinococcus granulosus	geminin	0.0139	0.2381	0.2379
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0146	0.2507	0.2505
Brugia malayi	CXXC zinc finger family protein	0.0029	0.035	0.035
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.016	0.019
Onchocerca volvulus		0.0032	0.0409	0.1024
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.035	0.0348
Echinococcus granulosus	chromobox protein 1	0.0073	0.116	0.1158
Onchocerca volvulus		0.0029	0.035	0.0859
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.0737	0.0977
Brugia malayi	Heterochromatin protein 1	0.0073	0.116	0.116
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.0737	0.0977
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.0737	0.0735
Onchocerca volvulus		0.0107	0.1789	0.4851
Echinococcus multilocularis	chromobox protein 2	0.0012	0.004	0.0038
Echinococcus multilocularis	tar DNA binding protein	0.0146	0.2507	0.2505
Schistosoma mansoni	cpg binding protein	0.003	0.038	0.0341
Trichomonas vaginalis	shk1 kinase-binding protein, putative	0.0353	0.6341	1
Schistosoma mansoni	ap endonuclease	0.0017	0.013	0.009
Echinococcus multilocularis	protein arginine N methyltransferase 5	0.0552	1	1
Onchocerca volvulus		0.0207	0.3646	1
Schistosoma mansoni	hypothetical protein	0.0139	0.2381	0.235
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0571	0.0843
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.2507	0.2477
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0038
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0017	0.013	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.016	0.019
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0038
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0017	0.013	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0044	0.0628	0.0934
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0571	0.0843
Brugia malayi	Latrophilin receptor protein 2	0.0044	0.0633	0.0633
Echinococcus granulosus	Chromobox protein 3	0.0012	0.004	0.0038
Echinococcus granulosus	histone lysine methyltransferase setb	0.0027	0.0313	0.0311
Plasmodium vivax	protein arginine N-methyltransferase 5, putative	0.0552	1	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.0737	0.0977
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.0737	0.07
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.008	0.1296	0.1294
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.008	0.1296	0.1296
Trichomonas vaginalis	shk1 kinase-binding protein, putative	0.0353	0.6341	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.016	0.019
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0038
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0737	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0038
Entamoeba histolytica	hypothetical protein	0.0041	0.0584	0.0546
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0017	0.013	0.5
Echinococcus granulosus	dnaJ subfamily B	0.0408	0.7351	0.735
Loa Loa (eye worm)	TAR-binding protein	0.0146	0.2507	0.2505
Loa Loa (eye worm)	RNA binding protein	0.0146	0.2507	0.2505
Toxoplasma gondii	exonuclease III APE	0.0017	0.013	0.009
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.2507	0.2477
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0038
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.1296	0.1261
Brugia malayi	Associated with TFs and helicases family protein	0.0012	0.004	0.004
Brugia malayi	CHD4 protein	0.0014	0.007	0.007
Trichomonas vaginalis	chromobox protein, putative	0.0073	0.116	0.1777
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.016	0.019
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.0737	0.0735
Schistosoma mansoni	hypothetical protein	0.0044	0.0633	0.0596
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0044	0.0633	0.0631
Echinococcus multilocularis	geminin	0.0139	0.2381	0.2379
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0139	0.2388	0.2388
Schistosoma mansoni	cpg binding protein	0.003	0.038	0.0341
Brugia malayi	Pre-SET motif family protein	0.0027	0.0313	0.0313
Trypanosoma brucei	protein kinase, putative	0.005	0.0737	0.0977
Echinococcus multilocularis	chromobox protein 1	0.0073	0.116	0.1158
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0014	0.007	0.0068
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.0737	0.0977
Entamoeba histolytica	hypothetical protein	0.0041	0.0584	0.0546
Trichomonas vaginalis	ap endonuclease, putative	0.0017	0.013	0.0143
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0018	0.016	0.019
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0027	0.0313	0.0274
Schistosoma mansoni	hypothetical protein	0.0044	0.0633	0.0596
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.0737	0.0977
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0014	0.007	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0409	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0633	0.0631
Loa Loa (eye worm)	hypothetical protein	0.0012	0.004	0.0038
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0025	0.0284	0.0282
Onchocerca volvulus		0.0012	0.004	0.000000055825
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.008	0.1296	0.1294
Toxoplasma gondii	histone arginine methyltransferase PRMT5	0.0552	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.0628	0.1632
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.2507	0.2477
Echinococcus granulosus	cpg binding protein	0.003	0.038	0.0378
Schistosoma mansoni	ap endonuclease	0.0017	0.013	0.009
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0017	0.013	0.009
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1576	0.1574
Entamoeba histolytica	Skb1 methyltransferase, putative	0.0552	1	1
Schistosoma mansoni	hypothetical protein	0.0408	0.7351	0.734
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0044	0.0633	0.0631
Schistosoma mansoni	hypothetical protein	0.0044	0.0633	0.0596
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.096	0.0924
Schistosoma mansoni	hypothetical protein	0.0095	0.1576	0.1542
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.0737	0.0735
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0737	0.1106
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0044	0.0633	0.0631
Brugia malayi	latrophilin 2 splice variant baaae	0.0095	0.1576	0.1576
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.0737	1
Brugia malayi	hypothetical protein	0.0012	0.004	0.004
Echinococcus multilocularis	dnaJ subfamily B	0.0408	0.7351	0.735
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.0737	0.0735
Schistosoma mansoni	chromobox protein	0.0073	0.116	0.1124
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0139	0.2388	0.2388
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0737	0.1106
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0027	0.0313	0.0311
Loa Loa (eye worm)	helicase	0.0012	0.004	0.0038
Trypanosoma cruzi	arginine N-methyltransferase, type II, putative	0.0353	0.6341	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0017	0.013	0.013
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.0737	0.1106
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0039	0.0532	0.0494
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.2507	0.2477
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0584	0.0582
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.1296	0.1261
Brugia malayi	chromobox protein homolog 3	0.0041	0.0571	0.0571
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.008	0.1296	0.1294
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0017	0.013	0.0128
Brugia malayi	RNA recognition motif domain containing protein	0.0146	0.2507	0.2507
Echinococcus granulosus	tar DNA binding protein	0.0146	0.2507	0.2505
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0017	0.013	0.009
Trichomonas vaginalis	chromobox protein, putative	0.0044	0.0628	0.0934
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0737	0.07
Trichomonas vaginalis	ap endonuclease, putative	0.0017	0.013	0.0143
Trichomonas vaginalis	set domain proteins, putative	0.0207	0.3646	0.5722
Brugia malayi	M-phase phosphoprotein, mpp8	0.0012	0.004	0.004
Echinococcus granulosus	GPCR family 2	0.0044	0.0633	0.0631
Leishmania major	arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640	0.0353	0.6341	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0027	0.0313	0.0274
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.016	0.019
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.084	0.0803
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.008	0.1296	0.1261
Plasmodium vivax	SET domain protein, putative	0.0027	0.0313	0.0274
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0012	0.004	0.0038
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0018	0.016	0.019
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0044	0.0633	0.0631
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.008	0.1296	0.1294
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0017	0.013	0.5
Echinococcus granulosus	chromobox protein 1	0.0073	0.116	0.1158
Loa Loa (eye worm)	Skb1 methyltransferase	0.0552	1	1
Echinococcus granulosus	protein arginine N methyltransferase 5	0.0552	1	1
Brugia malayi	TAR-binding protein	0.0146	0.2507	0.2507
Loa Loa (eye worm)	heterochromatin protein 1	0.0073	0.116	0.1158

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2362881

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 1751777