TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 413.427 | Formula: C20H23N5O5
H donors: 3 H acceptors: 6 LogP: 0.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)c1cnnn1c1ccc(cc1)C(C)C
InChi: 1S/C20H23N5O5/c1-11(2)12-3-5-13(6-4-12)25-15(8-21-23-25)14-9-24(20(29)22-19(14)28)18-7-16(27)17(10-26)30-18/h3-6,8-9,11,16-18,26-27H,7,10H2,1-2H3,(H,22,28,29)/t16-,17+,18+/m0/s1
InChiKey: KUDXZVBUCQEGCE-RCCFBDPRSA-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
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0156	0.0593	1
Echinococcus multilocularis	tar DNA binding protein	0.0059	0.0169	0.0246
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.0114	0.1924
Mycobacterium tuberculosis	Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase)	0.0156	0.0593	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0091	0.0743
Schistosoma mansoni	importin beta-1	0.0028	0.0033	0.0223
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0265	0.107	0.0988
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0156	0.0593	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0044	0.0103	0.0013
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0091	0.0091
Schistosoma mansoni	hypothetical protein	0.0355	0.1461	1
Trypanosoma brucei	oxidoreductase-like protein	0.0156	0.0593	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0009	0.0009
Echinococcus multilocularis	snurportin 1	0.0301	0.1225	0.1777
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Onchocerca volvulus		0.0156	0.0593	1
Echinococcus granulosus	tar DNA binding protein	0.0059	0.0169	0.116
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0101	0.0352	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0593	0.4839
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0091	0.0091
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0105	0.0717
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0156	0.0593	1
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0156	0.0593	1
Echinococcus multilocularis	geminin	0.0355	0.1461	0.2119
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0114	0.0931
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0105	0.0152
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0033	0.0549
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.2306	1	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0049	0.0337
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.0114	0.1924
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0101	0.0352	0.0264
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0091	0.1536
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0156	0.0593	0.0593
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0033	0.0047
Brugia malayi	beta-lactamase family protein	0.0042	0.0091	0.1536
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0033	0.0033
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0156	0.0593	0.0506
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0091	0.0743
Mycobacterium tuberculosis	Possible oxidoreductase	0.0156	0.0593	0.0506
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.0103	0.1746
Loa Loa (eye worm)	glutathione reductase	0.0044	0.0103	0.0845
Brugia malayi	glutathione reductase	0.0044	0.0103	0.1746
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0101	0.0352	0.0264
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0156	0.0593	0.0506
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.2306	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0105	0.0152
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0105	0.0717
Mycobacterium tuberculosis	Probable reductase	0.0101	0.0352	0.0264
Brugia malayi	Importin beta-1 subunit	0.0028	0.0033	0.0549
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.2306	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0091	0.1536
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Trypanosoma brucei	trypanothione reductase	0.0044	0.0103	0.1746
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Brugia malayi	TAR-binding protein	0.0059	0.0169	0.2859
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0301	0.1225	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1596	0.6892	1
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0156	0.0593	0.0506
Leishmania major	oxidoreductase-like protein	0.0156	0.0593	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0091	0.0743
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Echinococcus granulosus	thioredoxin glutathione reductase	0.0044	0.0103	0.0709
Echinococcus granulosus	geminin	0.0355	0.1461	1
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.0169	0.116
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0009	0.0156
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0091	0.0623
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0156	0.0593	0.0593
Mycobacterium leprae	POSSIBLE OXIDOREDUCTASE	0.0156	0.0593	0.0506
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Trichomonas vaginalis	esterase, putative	0.0042	0.0091	0.0091
Toxoplasma gondii	ABC1 family protein	0.0042	0.0091	0.0091
Brugia malayi	RNA binding protein	0.0059	0.0169	0.2859
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0091	0.0132
Toxoplasma gondii	thioredoxin reductase	0.0044	0.0103	0.0103
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0156	0.0593	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0091	0.0743
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0033	0.0033
Mycobacterium tuberculosis	Probable dehydrogenase	0.0101	0.0352	0.0264
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0113	0.0402	0.0313
Brugia malayi	RNA recognition motif domain containing protein	0.0059	0.0169	0.2859
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.2306	1	1
Plasmodium falciparum	importin beta, putative	0.0028	0.0033	0.0033
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0091	0.0091
Mycobacterium tuberculosis	Possible oxidoreductase	0.0156	0.0593	0.0506
Echinococcus granulosus	3 oxoacyl acyl carrier protein reductase	0.0156	0.0593	0.4058
Entamoeba histolytica	hypothetical protein	0.0023	0.0009	0.0156
Leishmania major	pteridine reductase 1	0.0156	0.0593	1
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0156	0.0593	0.0593
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.0049	0.0831
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0156	0.0593	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0105	0.0717
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0156	0.0593	0.4058
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.2306	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0091	0.0091
Onchocerca volvulus		0.0156	0.0593	1
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0156	0.0593	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.2306	1	1
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0033	0.0223
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0009	0.0009
Brugia malayi	beta-lactamase	0.0042	0.0091	0.1536
Brugia malayi	beta-lactamase family protein	0.0042	0.0091	0.1536
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Trypanosoma brucei	pteridine reductase 1	0.0156	0.0593	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0091	0.0743
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0156	0.0593	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0091	0.0743
Brugia malayi	RNA, U transporter 1	0.008	0.026	0.4382
Plasmodium vivax	glutathione reductase, putative	0.0044	0.0103	0.0103
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0091	0.0623
Schistosoma mansoni	hypothetical protein	0.0355	0.1461	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0091	0.0623
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0156	0.0593	1
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.0169	0.116
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0009	0.0156
Mycobacterium ulcerans	oxidoreductase	0.0156	0.0593	0.0506
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0101	0.0352	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0033	0.0266
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0156	0.0593	0.0506
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0156	0.0593	0.0593
Mycobacterium tuberculosis	Probable dehydrogenase/reductase	0.0156	0.0593	0.0506
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0156	0.0593	0.4839
Loa Loa (eye worm)	oxidoreductase	0.0156	0.0593	0.4839
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0105	0.0717
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.0103	0.0845
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0113	0.0402	0.0313
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0156	0.0593	1
Mycobacterium tuberculosis	Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase)	0.0156	0.0593	0.0506
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0091	0.1536
Loa Loa (eye worm)	TAR-binding protein	0.0059	0.0169	0.1384
Echinococcus multilocularis	3 oxoacyl acyl carrier protein reductase	0.0156	0.0593	0.086
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0105	0.0717
Echinococcus granulosus	snurportin 1	0.0301	0.1225	0.8386
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.0169	0.116
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0091	0.1536
Leishmania major	trypanothione reductase	0.0044	0.0103	0.1746
Leishmania major	hypothetical protein, conserved	0.0042	0.0091	0.1536
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Trichomonas vaginalis	hypothetical protein	0.2306	1	1
Plasmodium vivax	thioredoxin reductase, putative	0.0044	0.0103	0.0103
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0009	0.0009
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0091	0.0743
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0105	0.1768
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0101	0.0352	0.0264
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0113	0.0402	0.0313
Brugia malayi	Thioredoxin reductase	0.0044	0.0103	0.1746
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0156	0.0593	0.0506
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.0169	0.116
Plasmodium falciparum	glutathione reductase	0.0044	0.0103	0.0103
Loa Loa (eye worm)	RNA binding protein	0.0059	0.0169	0.1384
Schistosoma mansoni	hypothetical protein	0.0301	0.1225	0.8386
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.0114	0.0931
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0091	0.0091
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0091	0.0743
Schistosoma mansoni	dihydropteridine reductase	0.0156	0.0593	0.4058
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0059	0.0169	0.1384
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0044	0.0103	0.015
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0049	0.0402
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0156	0.0593	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0156	0.0593	0.0506
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0033	0.0549
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0156	0.0593	0.0506
Mycobacterium leprae	3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI	0.0156	0.0593	0.0506
Schistosoma mansoni	tar DNA-binding protein	0.0059	0.0169	0.116
Mycobacterium tuberculosis	Probable oxidoreductase	0.0156	0.0593	0.0506
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0156	0.0593	0.0506
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0156	0.0593	0.0593
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0156	0.0593	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0091	0.0091
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0105	0.0856
Mycobacterium tuberculosis	Probable oxidoreductase	0.0113	0.0402	0.0313
Plasmodium falciparum	enoyl-acyl carrier reductase	0.2306	1	1
Plasmodium falciparum	thioredoxin reductase	0.0044	0.0103	0.0103
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0156	0.0593	0.4839
Mycobacterium ulcerans	short chain dehydrogenase	0.0156	0.0593	0.0506

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	> 200 uM	Cytotoxicity against mouse L1210 cells after 2 days by coulter counter analysis	ChEMBL.	21232828
IC50 (ADMET)	> 200 uM	Cytotoxicity against human CEM cells after 3 days by coulter counter analysis	ChEMBL.	21232828
IC50 (ADMET)	> 200 uM	Cytotoxicity against human HeLa cells after 4 days by coulter counter analysis	ChEMBL.	21232828
MCC (ADMET)	> 100 uM	Cytotoxicity against HEL cells after 3 days by coulter counter analysis	ChEMBL.	21232828

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: CHEMBL1669316

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 1502225