TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.588 | Formula: C29H30N6O
H donors: 1 H acceptors: 3 LogP: 5.91 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)c1nc2n(c1c1ccnc(n1)Nc1cccc(c1)CCN(C)C)cccc2
InChi: 1S/C29H30N6O/c1-4-36-24-13-11-22(12-14-24)27-28(35-18-6-5-10-26(35)33-27)25-15-17-30-29(32-25)31-23-9-7-8-21(20-23)16-19-34(2)3/h5-15,17-18,20H,4,16,19H2,1-3H3,(H,30,31,32)
InChiKey: VKSHEONMBKYFAJ-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
Homo sapiens	anaplastic lymphoma receptor tyrosine kinase	Starlite/ChEMBL	No references
Homo sapiens	cyclin-dependent kinase 19	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229
Schistosoma japonicum	ko:K02208 cyclin-dependent kinase 8/11, putative	Get druggable targets OG5_129229	All targets in OG5_129229
Echinococcus granulosus	cyclin dependent kinase 19	Get druggable targets OG5_129229	All targets in OG5_129229
Candida albicans	Cyclin-dependent serine/threonin protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229
Echinococcus multilocularis	cyclin dependent kinase 19	Get druggable targets OG5_129229	All targets in OG5_129229
Candida albicans	Cyclin-dependent serine/threonin protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132231	All targets in OG5_132231
Loa Loa (eye worm)	TK/ALK protein kinase	Get druggable targets OG5_132231	All targets in OG5_132231
Loa Loa (eye worm)	CMGC/CDK/CDK8 protein kinase	Get druggable targets OG5_129229	All targets in OG5_129229
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129229	All targets in OG5_129229
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132231	All targets in OG5_132231
Loa Loa (eye worm)	gastrulation defective protein 1	Get druggable targets OG5_129229	All targets in OG5_129229

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
Onchocerca volvulus		0.1353	0.2902	1
Schistosoma mansoni	hypothetical protein	0.0151	0.0268	0.0268
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1353	0.2902	1
Echinococcus granulosus	tar DNA binding protein	0.007	0.009	0.0091
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0249	0.684
Schistosoma mansoni	vam6/vps39 related	0.1353	0.2902	0.2902
Trypanosoma cruzi	target of rapamycin kinase 3	0.0152	0.0271	0.0882
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0356	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.0188	0.5037
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0163	0.4316
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.137	0.294	0.3697
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0152	0.0271	0.6934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.0188	0.5037
Schistosoma mansoni	hypothetical protein	0.0034	0.0012	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0271	0.7477
Echinococcus granulosus	cyclin dependent kinase 19	0.0175	0.032	0.0321
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0191	0.0356	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0163	0.0295	0.8197
Brugia malayi	MH2 domain containing protein	0.0034	0.0013	0.0013
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0053	0.0053
Schistosoma mansoni	microtubule-associated protein tau	0.3657	0.7951	0.7951
Brugia malayi	Protein kinase domain containing protein	0.0175	0.032	0.032
Loa Loa (eye worm)	TAR-binding protein	0.007	0.009	0.0091
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.137	0.294	0.2951
Loa Loa (eye worm)	Smad1	0.0034	0.0013	0.0013
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0053	0.0053
Schistosoma mansoni	Smad4	0.0034	0.0013	0.0013
Brugia malayi	Protein kinase domain containing protein	0.0285	0.0563	0.0563
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0017	0.0017
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0034	0.0013	0.0013
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.137	0.294	0.2951
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0271	0.7477
Brugia malayi	hypothetical protein	0.0034	0.0012	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0113	0.0185	0.4963
Trichomonas vaginalis	conserved hypothetical protein	0.004	0.0026	0.0266
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0271	0.7477
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1353	0.2902	0.2902
Brugia malayi	MH1 domain containing protein	0.0034	0.0013	0.0013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0163	0.4316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0249	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0271	0.7477
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0036	0.0017	0.0017
Echinococcus multilocularis	MAM	0.0034	0.0012	0.0015
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0191	0.0356	0.1178
Echinococcus multilocularis		0.3239	0.7035	0.8848
Echinococcus granulosus	mothers against decapentaplegic 5	0.0034	0.0013	0.0013
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1353	0.2902	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0064	0.0078	0.0212
Schistosoma mansoni	tar DNA-binding protein	0.007	0.009	0.009
Brugia malayi	Protein kinase domain containing protein	0.137	0.294	0.294
Loa Loa (eye worm)	phosphatidylinositol 3	0.0064	0.0078	0.0078
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0191	0.0356	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0506	0.1046	0.105
Loa Loa (eye worm)	CMGC/CDK/CDK8 protein kinase	0.0175	0.032	0.0321
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0142	0.0249	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0034	0.0013	0.0013
Schistosoma mansoni	rap gtpase-activating protein	0.1353	0.2902	0.2902
Echinococcus multilocularis	Smad4	0.0034	0.0013	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0023	0.0023
Echinococcus multilocularis	serine protein kinase ATM	0.0036	0.0017	0.0021
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0036	0.0017	0.0021
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0151	0.0268	0.0269
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0064	0.0078	0.0098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0078	0.1803
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0191	0.0356	0.1178
Loa Loa (eye worm)	hypothetical protein	0.1353	0.2902	0.2913
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0012	0.0012
Schistosoma mansoni	serine/threonine protein kinase	0.137	0.294	0.294
Brugia malayi	MH1 domain containing protein	0.0034	0.0013	0.0013
Entamoeba histolytica	hypothetical protein	0.0151	0.0268	0.7403
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0013	0.0013
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0151	0.0268	0.0337
Schistosoma mansoni	serine/threonine protein kinase	0.0175	0.032	0.032
Echinococcus granulosus	Smad4	0.0034	0.0013	0.0013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0128	0.0218	0.594
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0012	0.0012
Loa Loa (eye worm)	MH1 domain-containing protein	0.0034	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0168	0.0168
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0191	0.0356	0.0356
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0051	0.005	0.0976
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.009	0.0091
Echinococcus granulosus	tumor protein p63	0.0718	0.1511	0.1517
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.4575	0.9962	1
Brugia malayi	Smad1	0.0034	0.0013	0.0013
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.004	0.0026	0.039
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0191	0.0356	0.1178
Schistosoma mansoni	protein kinase	0.137	0.294	0.294
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.3239	0.7035	0.7062
Brugia malayi	hypothetical protein	0.0151	0.0268	0.0268
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0078	0.1803
Echinococcus granulosus	Vam6:Vps39 protein	0.1353	0.2902	0.2913
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0249	0.684
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1353	0.2902	0.2913
Loa Loa (eye worm)	hypothetical protein	0.4575	0.9962	1
Echinococcus multilocularis	smad	0.0034	0.0013	0.0016
Loa Loa (eye worm)	hypothetical protein	0.004	0.0026	0.0026
Brugia malayi	Temporarily assigned gene name protein 59	0.1353	0.2902	0.2902
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.0188	0.5037
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0036	0.0017	0.0017
Echinococcus multilocularis	tumor protein p63	0.0718	0.1511	0.1901
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0064	0.0078	0.0078
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0191	0.0356	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0053	0.0053
Onchocerca volvulus		0.0034	0.0012	0.0041
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0078	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0163	0.4316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0356	1
Brugia malayi	RNA binding protein	0.007	0.009	0.009
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0064	0.0078	0.0212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0164	0.4327
Loa Loa (eye worm)	MH2 domain-containing protein	0.0506	0.1046	0.105
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0079	0.0111	0.0329
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1353	0.2902	0.2902
Schistosoma mansoni	hypothetical protein	0.1353	0.2902	0.2902
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0053	0.0053
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.137	0.294	0.2951
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0152	0.0271	0.0882
Entamoeba histolytica	hypothetical protein	0.0151	0.0268	0.7403
Loa Loa (eye worm)	hypothetical protein	0.025	0.0485	0.0487
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.137	0.294	0.3697
Entamoeba histolytica	hypothetical protein	0.0151	0.0268	0.7403
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0191	0.0356	0.1178
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0249	0.684
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1353	0.2902	0.365
Schistosoma mansoni	smad	0.0034	0.0013	0.0013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0113	0.0185	0.4963
Schistosoma mansoni	transcription factor LCR-F1	0.0151	0.0268	0.0268
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0012	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0124	0.0209	0.5673
Echinococcus granulosus	microtubule associated protein 2	0.3657	0.7951	0.7981
Brugia malayi	MH2 domain containing protein	0.0506	0.1046	0.1046
Schistosoma mansoni	tar DNA-binding protein	0.007	0.009	0.009
Echinococcus multilocularis	microtubule associated protein 2	0.3657	0.7951	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0191	0.0356	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0034	0.0013	0.0016
Loa Loa (eye worm)	hypothetical protein	0.1353	0.2902	0.2913
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0013	0.0013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0249	0.684
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0036	0.0017	0.0017
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0064	0.0078	0.0078
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0191	0.0356	1
Schistosoma mansoni	protein kinase	0.4592	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0078	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0078	0.1803
Echinococcus granulosus	serine protein kinase ATM	0.0036	0.0017	0.0017
Echinococcus multilocularis	tar DNA binding protein	0.007	0.009	0.0114
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0191	0.0356	0.0356
Schistosoma mansoni	tar DNA-binding protein	0.007	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0017	0.0017
Schistosoma mansoni	tar DNA-binding protein	0.007	0.009	0.009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0164	0.4327
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0064	0.0078	0.0078
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0191	0.0356	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0191	0.0356	0.0358
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0064	0.0078	0.0212
Schistosoma mansoni	serine/threonine protein kinase	0.137	0.294	0.294
Loa Loa (eye worm)	hypothetical protein	0.1353	0.2902	0.2913
Loa Loa (eye worm)	gastrulation defective protein 1	0.0157	0.0282	0.0283
Schistosoma mansoni	hypothetical protein	0.0036	0.0017	0.0017
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0034	0.0013	0.0016
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.009	0.009
Onchocerca volvulus		0.0105	0.0168	0.0578
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0064	0.0078	0.0212
Onchocerca volvulus		0.0034	0.0012	0.0041
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0036	0.0017	0.0017
Entamoeba histolytica	hypothetical protein	0.0151	0.0268	0.7403
Echinococcus granulosus	MAM	0.0034	0.0012	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0152	0.0271	0.7477
Schistosoma mansoni	cellular tumor antigen P53	0.0105	0.0168	0.0168
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0164	0.4327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0249	0.684
Schistosoma mansoni	tar DNA-binding protein	0.007	0.009	0.009
Echinococcus granulosus	protein kinase	0.3239	0.7035	0.7062
Brugia malayi	MH2 domain containing protein	0.0034	0.0013	0.0013
Brugia malayi	TAR-binding protein	0.007	0.009	0.009
Loa Loa (eye worm)	MH2 domain-containing protein	0.0034	0.0013	0.0013
Schistosoma mansoni	smad1 5 8 and	0.0034	0.0013	0.0013
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.137	0.294	0.3697
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.009	0.0135	0.0412
Loa Loa (eye worm)	TK/ALK protein kinase	0.0285	0.0562	0.0565
Echinococcus multilocularis	cyclin dependent kinase 19	0.0175	0.032	0.0402
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0017	0.0017
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0191	0.0356	0.0358
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.137	0.294	0.2951
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1353	0.2902	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0012	0.0012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0164	0.4327
Giardia lamblia	GTOR	0.0191	0.0356	0.5
Echinococcus granulosus	smad	0.0034	0.0013	0.0013
Loa Loa (eye worm)	RNA binding protein	0.007	0.009	0.0091
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0036	0.0017	0.0017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0142	0.0249	0.684
Brugia malayi	hypothetical protein	0.1353	0.2902	0.2902
Schistosoma mansoni	protein kinase	0.3239	0.7035	0.7035

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (functional)	= 5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6	ChEMBL.	No reference
Ki (functional)	= 6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK	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: CHEMBL1983875

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 1608369