TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.512 | Formula: C22H30N6O3
H donors: 2 H acceptors: 4 LogP: 2.84 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCC1CCCN1c1nc(NCc2cc(OC)cc(c2)OC)c2c(n1)n(cn2)C(C)C
InChi: 1S/C22H30N6O3/c1-14(2)28-13-24-19-20(23-11-15-8-17(30-3)10-18(9-15)31-4)25-22(26-21(19)28)27-7-5-6-16(27)12-29/h8-10,13-14,16,29H,5-7,11-12H2,1-4H3,(H,23,25,26)
InChiKey: LOZDSCZKJJCSPQ-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
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0015	0.0013
Trichomonas vaginalis	cGMP-inhibited 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.0065	0.0167
Mycobacterium tuberculosis	Two component sensor histidine kinase DevS	0.0039	0.0041	0.0039
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2153	0.3887	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.5513	1	1
Schistosoma mansoni	hypothetical protein	0.0175	0.0289	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0064	0.0792
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2153	0.3887	1
Brugia malayi	Protein kinase domain containing protein	0.0052	0.0065	0.0065
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.0039	0.01
Plasmodium falciparum	GAF domain-related protein, putative	0.0039	0.0041	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0004	0.0045
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.5513	1	1
Trypanosoma brucei	cdc2-related kinase 1	0.0052	0.0065	0.0026
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0065	0.0068
Plasmodium falciparum	protein kinase 5	0.0052	0.0065	0.0061
Leishmania major	dihydroorotate dehydrogenase	0.5513	1	1
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0052	0.0065	0.005
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0039	0.0041	0.0037
Toxoplasma gondii	hypothetical protein	0.0039	0.0041	0.0002
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.2153	0.3887	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0004	0.0045
Brugia malayi	Inositol-1	0.0038	0.0039	0.0039
Echinococcus multilocularis	cyclin dependent kinase 1	0.0052	0.0065	0.0167
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.5513	1	1
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Trypanosoma brucei	cdc2-related kinase 3	0.0052	0.0065	0.0026
Plasmodium vivax	protein kinase Crk2	0.0052	0.0065	0.0061
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0015	0.0015
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.0065	0.0026
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.0065	0.0065
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0038	0.0039	0.0062
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.2153	0.3887	1
Toxoplasma gondii	GAF domain-containing protein	0.0039	0.0041	0.0002
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0015	0.0011
Loa Loa (eye worm)	inositol-1	0.0038	0.0039	0.0482
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0476	0.0836	0.2151
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.2153	0.3887	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.0065	0.0026
Plasmodium falciparum	dihydroorotate dehydrogenase	0.5513	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0034	0.0426
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Toxoplasma gondii	hypothetical protein	0.0039	0.0041	0.0002
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0015	0.0011
Echinococcus granulosus	tumor protein p63	0.035	0.0607	0.1561
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0052	0.0065	0.0804
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Echinococcus granulosus	cyclin dependent kinase 5	0.0052	0.0065	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0068	0.0838
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.2153	0.3887	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.5513	1	1
Trichomonas vaginalis	cAMP/cGMP cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0015	0.0013
Brugia malayi	Zinc finger, C2H2 type family protein	0.2153	0.3887	0.3887
Schistosoma mansoni	hypothetical protein	0.0035	0.0034	0.0034
Toxoplasma gondii	hypothetical protein	0.0039	0.0041	0.0002
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0065	0.0068
Trichomonas vaginalis	cone cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Trypanosoma cruzi	cdc2-related kinase 3	0.0052	0.0065	0.0026
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0237	0.0401	0.4959
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0041	0.0004
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0054	0.0068	0.0075
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0015	0.0011
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.0032	0.0017
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.0065	0.0804
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0015	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0461	0.0809	1
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.0065	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0015	0.0011
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.5513	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0004	0.0045
Trichomonas vaginalis	cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.0065	0.013
Giardia lamblia	Kinase, CMGC CDK	0.0052	0.0065	0.5
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.5513	1	1
Echinococcus multilocularis	cyclin dependent kinase 5	0.0052	0.0065	0.0167
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0041	0.0037
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0052	0.0065	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0064	0.0793
Mycobacterium tuberculosis	Two component sensor histidine kinase DosT	0.0039	0.0041	0.0039
Brugia malayi	cell division control protein 2 homolog	0.0052	0.0065	0.0065
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0068	0.0075
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0052	0.0065	0.0804
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0052	0.0065	0.0167
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0015	0.0015
Echinococcus granulosus	geminin	0.0175	0.0289	0.0745
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.0039	0.0035
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.5513	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0015	0.0015
Echinococcus multilocularis	cyclin dependent kinase	0.0052	0.0065	0.0167
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	CMGC family protein kinase	0.0052	0.0065	0.0068
Echinococcus multilocularis	geminin	0.0175	0.0289	0.0745
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.5513	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0041	0.0004
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0476	0.0836	0.0836
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0054	0.0068	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0063	0.0784
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0015	0.0011
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.2153	0.3887	0.3863
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0054	0.0068	0.0029
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0064	0.0064
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.2153	0.3887	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0041	0.0004
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0004	0.5
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0054	0.0068	0.0029
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0004	0.0045
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2153	0.3887	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0052	0.0065	0.0026
Entamoeba histolytica	cell division protein kinase 2, putative	0.0052	0.0065	0.013
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.2153	0.3887	1
Echinococcus multilocularis	tumor protein p63	0.035	0.0607	0.1561
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0015	0.0185
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.0039	0.0024
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.0039	0.01
Trypanosoma brucei	cAMP-specific phosphodiesterase	0.0054	0.0068	0.0029
Trichomonas vaginalis	cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0052	0.0065	0.005
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0041	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0015	0.0185
Brugia malayi	follicle stimulating hormone receptor	0.0237	0.0401	0.0401
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.5513	1	1
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0015	0.0185
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0054	0.0068	0.0029
Trichomonas vaginalis	high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.5513	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0034	0.0034
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0015	0.0011
Schistosoma mansoni	dihydroorotate dehydrogenase	0.5513	1	1
Trypanosoma cruzi	cAMP specific phosphodiesterase, putative	0.0054	0.0068	0.0029
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0054	0.0068	0.0068
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0015	0.0011
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0054	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0422	0.0739	0.913
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0004	0.0002
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2153	0.3887	1
Mycobacterium ulcerans	putative regulatory protein	0.0039	0.0041	0.0037
Schistosoma mansoni	hypothetical protein	0.0175	0.0289	0.0289
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0041	0.0004
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0064	0.0064
Trichomonas vaginalis	cAMP-specific phosphodiesterase, putative	0.0054	0.0068	0.0075
Schistosoma mansoni	inositol monophosphatase	0.0038	0.0039	0.0039
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.5513	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0064	0.0793
Schistosoma mansoni	serine/threonine protein kinase	0.0052	0.0065	0.0065
Onchocerca volvulus		0.0051	0.0063	1
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0476	0.0836	0.2151
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.0032	0.003
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Trichomonas vaginalis	cAMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0054	0.0068	0.0068
Trichomonas vaginalis	cGMP-dependent 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.0063	0.0063
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0054	0.0068	0.0174
Mycobacterium ulcerans	putative regulatory protein	0.0039	0.0041	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0004	0.0045
Trichomonas vaginalis	calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative	0.0054	0.0068	0.0075
Echinococcus granulosus	cyclin dependent kinase	0.0052	0.0065	0.0167
Trichomonas vaginalis	rod cGMP-specific 3,5-cyclic phosphodiesterase, putative	0.0054	0.0068	0.0075
Echinococcus granulosus	cyclin dependent kinase 1	0.0052	0.0065	0.0167
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.2153	0.3887	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	0 uM	Inhibitory activity against Cyclin-dependent kinase 5; ND means Not determined	ChEMBL.	11063606
IC50 (binding)	= 0.3 uM	Inhibition of cyclin-dependent kinase 1	ChEMBL.	11063606

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: 317685

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 229306