TDR Targets

Basic information

Technical information

TDR Targets ID: 1616412
Name: NSC722517
MW: 679.761 | Formula: C38H41N5O7
H donors: 3 H acceptors: 5 LogP: 4.63 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: N#C[C@@H]1N2[C@@H](CNC(=O)c3ccc4c(n3)cccc4)c3c(O)c(OC)c(c(c3C[C@H]2[C@@H]2N([C@H]1Cc1c2c(O)c(c(c1OC)C)OC)C)OC)C
InChi: 1S/C38H41N5O7/c1-18-34(47-4)21-15-26-31-30-22(35(48-5)19(2)37(50-7)33(30)45)14-25(42(31)3)27(16-39)43(26)28(29(21)32(44)36(18)49-6)17-40-38(46)24-13-12-20-10-8-9-11-23(20)41-24/h8-13,25-28,31,44-45H,14-15,17H2,1-7H3,(H,40,46)/t25-,26-,27-,28-,31-/m0/s1
InChiKey: MJTJFOMHOQENRK-RIOXTBHYSA-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
Giardia lamblia	NH3-dependent NAD+ synthetase	0.0088	0.0046	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	1.2509	0.7227	1
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0012	0.0002	0.0002
Echinococcus multilocularis	chromobox protein 2	0.0012	0.0002	0.0002
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0064	0.0032	0.0032
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Mycobacterium tuberculosis	Hypothetical protein	0.1782	0.1025	0.1025
Schistosoma mansoni	chromobox protein	0.0074	0.0038	0.0038
Trypanosoma cruzi	NAD+ synthase, putative	0.0088	0.0046	0.0063
Plasmodium falciparum	apurinic/apyrimidinic endonuclease Apn1, putative	0.0082	0.0042	0.0058
Brugia malayi	SET domain containing protein	0.0013	0.0003	0.0003
Brugia malayi	Valyl-tRNA synthetase	0.0012	0.0002	0.0002
Mycobacterium ulcerans	sugar phosphate isomerases/epimerases	0.0022	0.0007	0.0007
Toxoplasma gondii	'chromo' (CHRromatin Organization MOdifier) domain-containing protein	0.0012	0.0002	0.0003
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0016	0.0004	0.0005
Plasmodium vivax	heterochromatin protein 1, putative	0.0012	0.0002	0.0003
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Onchocerca volvulus		0.0012	0.0002	0.0009
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Onchocerca volvulus		0.0253	0.0141	0.0653
Schistosoma mansoni	P2X receptor subunit	0.0197	0.0109	0.0109
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0079	0.004	0.004
Echinococcus multilocularis	geminin	0.0351	0.0198	0.0198
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0013	0.0013
Echinococcus granulosus	GMP synthase glutamine hydrolyzing	0.0035	0.0015	0.0015
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0413
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.3745	0.216	0.216
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0008	0.0008
Trichomonas vaginalis	hypothetical protein	0.0012	0.0002	0.0018
Entamoeba histolytica	hypothetical protein	0.0012	0.0002	0.0413
Echinococcus granulosus	thymidylate synthase	0.3745	0.216	0.216
Echinococcus granulosus	p2X purinoceptor 4	0.0197	0.0109	0.0109
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0021	0.0203
Echinococcus granulosus	chromobox protein 1	0.0074	0.0038	0.0038
Plasmodium falciparum	chromodomain-helicase-DNA-binding protein 1 homolog, putative	0.0012	0.0002	0.0003
Echinococcus multilocularis	p2X purinoceptor 4	0.0197	0.0109	0.0109
Brugia malayi	DNA-(Apurinic or apyrimidinic site) lyase	0.0082	0.0042	0.0042
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0002	0.0002
Brugia malayi	Hypothetical 29.7 kDa protein C05D11.5 in chromosome III	0.0022	0.0007	0.0007
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0013	0.0002	0.0002
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0023	0.0023
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.3745	0.216	0.216
Mycobacterium tuberculosis	Probable oxidoreductase	0.0016	0.0004	0.0004
Leishmania major	oxidoreductase-like protein	0.0016	0.0004	0.0005
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0413
Schistosoma mansoni	GMP synthetase	0.0035	0.0015	0.0015
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.0032	0.0032
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0013	0.0013
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0012	0.0002	0.0002
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0019	0.0185
Mycobacterium ulcerans	hypothetical protein	0.0022	0.0007	0.0007
Brugia malayi	chromobox protein homolog 3	0.0042	0.0019	0.0019
Plasmodium falciparum	heterochromatin protein 1	0.0012	0.0002	0.0003
Treponema pallidum	NAD synthetase	0.0088	0.0046	0.5
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0088	0.0046	0.0046
Echinococcus granulosus	netrin receptor unc 5	0.0015	0.0004	0.0004
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0013	0.0013
Echinococcus granulosus	chromobox protein 1	0.0074	0.0038	0.0038
Onchocerca volvulus		0.0016	0.0004	0.0018
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0064	0.0032	0.0032
Loa Loa (eye worm)	CHromoDomain protein family member	0.0012	0.0002	0.0002
Schistosoma mansoni	hypothetical protein	0.0012	0.0002	0.0002
Entamoeba histolytica	NAD synthetase, putative	0.0088	0.0046	1
Trichomonas vaginalis	set domain proteins, putative	0.0253	0.0141	0.1377
Entamoeba histolytica	hypothetical protein	0.0012	0.0002	0.0413
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0019	0.0019
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0012	0.0002	0.0002
Trypanosoma brucei	cytochrome P450, putative	0.0013	0.0002	0.0003
Brugia malayi	Pre-SET motif family protein	0.0222	0.0123	0.0123
Schistosoma mansoni	chromobox protein	0.0012	0.0002	0.0002
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0004	0.0004
Plasmodium vivax	hypothetical protein, conserved	0.0012	0.0002	0.0003
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0002
Mycobacterium ulcerans	NAD synthetase	0.0088	0.0046	0.0046
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.0007	0.0007
Plasmodium vivax	SET domain protein, putative	0.0032	0.0013	0.0018
Trichomonas vaginalis	conserved hypothetical protein	0.1782	0.1025	1
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	1.2509	0.7227	1
Brugia malayi	CHD4 protein	0.0012	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0004	0.0004
Echinococcus granulosus	p2X purinoceptor 4	0.0197	0.0109	0.0109
Onchocerca volvulus		0.3745	0.216	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0002	0.0003
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0012	0.0002	0.0002
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0019	0.0185
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.0088	0.0046	0.0063
Mycobacterium ulcerans	short chain dehydrogenase	0.0016	0.0004	0.0004
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Mycobacterium ulcerans	endonuclease IV	0.0082	0.0042	0.0042
Schistosoma mansoni	P2X receptor subunit	0.0197	0.0109	0.0109
Brugia malayi	hypothetical protein	0.1782	0.1025	0.1025
Echinococcus multilocularis	Ankyrin	0.0015	0.0004	0.0004
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0079	0.004	0.004
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0032	0.0032
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0044	0.002	0.002
Trichomonas vaginalis	chromobox protein, putative	0.0012	0.0002	0.0018
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0008	0.0008
Toxoplasma gondii	'chromo' (CHRromatin Organization MOdifier) domain-containing protein	0.0012	0.0002	0.0003
Trichomonas vaginalis	DNA helicase recq1, putative	0.0023	0.0008	0.0078
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0002	0.0003
Toxoplasma gondii	endonuclease IV APN	0.0082	0.0042	0.0058
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Brugia malayi	M-phase phosphoprotein, mpp8	0.0012	0.0002	0.0002
Brugia malayi	GMP synthase	0.0035	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0005	0.0005
Brugia malayi	Associated with TFs and helicases family protein	0.0012	0.0002	0.0002
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0018
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0016	0.0004	0.0004
Echinococcus granulosus	p2X purinoceptor 4	0.0197	0.0109	0.0109
Leishmania major	cytochrome p450-like protein	0.0013	0.0002	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Echinococcus multilocularis	p2X purinoceptor 4	0.0197	0.0109	0.0109
Mycobacterium tuberculosis	Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing])	0.0088	0.0046	0.0046
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Onchocerca volvulus		0.0033	0.0014	0.0064
Trypanosoma brucei	GMP synthase [glutamine-hydrolysing]	0.0035	0.0015	0.0021
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0012	0.0002	0.0002
Trypanosoma cruzi	NAD+ synthase, putative	0.0088	0.0046	0.0063
Schistosoma mansoni	blooms syndrome DNA helicase	0.0018	0.0005	0.0005
Onchocerca volvulus	Netrin receptor homolog	0.0015	0.0004	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0002
Leishmania major	NAD synthase, putative	0.0088	0.0046	0.0063
Schistosoma mansoni	hypothetical protein	0.0351	0.0198	0.0198
Mycobacterium ulcerans	thymidylate synthase	0.3745	0.216	0.216
Echinococcus granulosus	Chromo domain	0.0012	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0004	0.0004
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0053	0.0025	0.0025
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0006	0.0009
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Onchocerca volvulus		0.0044	0.002	0.0094
Loa Loa (eye worm)	CYP4Cod1	0.0013	0.0002	0.0002
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.3745	0.216	0.216
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0008	0.0078
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0002	0.0003
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.0088	0.0046	0.0444
Plasmodium vivax	hypothetical protein, conserved	0.0012	0.0002	0.0003
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.0088	0.0046	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0014	0.0014
Schistosoma mansoni	chromobox protein	0.0012	0.0002	0.0002
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0015	0.0004	0.0004
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0252	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0002
Mycobacterium leprae	PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING])	0.0088	0.0046	0.0046
Onchocerca volvulus		0.0012	0.0002	0.0009
Brugia malayi	Cytochrome P450 family protein	0.0013	0.0002	0.0002
Schistosoma mansoni	chromobox protein	0.0074	0.0038	0.0038
Echinococcus multilocularis	thymidylate synthase	0.3745	0.216	0.216
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0064	0.0032	0.0032
Trichomonas vaginalis	chromobox protein, putative	0.0012	0.0002	0.0018
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0016	0.0004	0.0005
Schistosoma mansoni	chromobox protein-related (chromobox 1) (heterochromatin 1)	0.0012	0.0002	0.0002
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	1.2509	0.7227	1
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0064	0.0032	0.0032
Trichomonas vaginalis	chromobox protein, putative	0.0012	0.0002	0.0018
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0064	0.0032	0.0044
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0021	0.0203
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0018
Schistosoma mansoni	P2X receptor subunit	0.0197	0.0109	0.0109
Mycobacterium tuberculosis	Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase)	0.0082	0.0042	0.0042
Entamoeba histolytica	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0413
Brugia malayi	Pre-SET motif family protein	0.0032	0.0013	0.0013
Brugia malayi	hypothetical protein	0.0237	0.0132	0.0132
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.0088	0.0046	0.0063
Brugia malayi	Death domain containing protein	0.0015	0.0004	0.0004
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0018
Chlamydia trachomatis	endonuclease IV	0.0082	0.0042	0.0042
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0015	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0015	0.0004	0.0004
Onchocerca volvulus	Putative hydroxypyruvate isomerase	0.0022	0.0007	0.0034
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.0038	0.0369
Trypanosoma brucei	oxidoreductase-like protein	0.0016	0.0004	0.0005
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0064	0.0032	0.0032
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0019	0.0088
Entamoeba histolytica	recQ family helicase, putative	0.0012	0.0002	0.0413
Trichomonas vaginalis	Heterochromatin protein, putative	0.0012	0.0002	0.0018
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0007	0.0007
Schistosoma mansoni	P2X receptor subunit	0.0197	0.0109	0.0109
Onchocerca volvulus		0.0048	0.0023	0.0106
Trypanosoma brucei	pteridine reductase 1	0.0208	0.0115	0.0159
Echinococcus multilocularis	Chromobox protein 3	0.0012	0.0002	0.0002
Loa Loa (eye worm)	thymidylate synthase	0.3745	0.216	0.216
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0002	0.0002
Leishmania major	dihydrofolate reductase-thymidylate synthase	1.2509	0.7227	1
Echinococcus multilocularis	chromobox protein 1	0.0074	0.0038	0.0038
Echinococcus granulosus	chromobox protein 2	0.0012	0.0002	0.0002
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0012	0.0002	0.0002
Mycobacterium leprae	conserved hypothetical protein	0.0022	0.0007	0.0007
Trypanosoma brucei	NAD+ synthase, putative	0.0088	0.0046	0.0063
Brugia malayi	hypothetical protein	0.0012	0.0002	0.0002
Brugia malayi	Protein cec-1.	0.0012	0.0002	0.0002
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0016	0.0004	0.0004
Schistosoma mansoni	hypothetical protein	0.0351	0.0198	0.0198
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.0004	0.0005
Echinococcus granulosus	Chromobox protein 3	0.0012	0.0002	0.0002
Brugia malayi	Heterochromatin protein 1	0.0074	0.0038	0.0038
Echinococcus granulosus	survival motor neuron protein 1	0.0237	0.0132	0.0132
Brugia malayi	thymidylate synthase	0.3745	0.216	0.216
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.0004	0.0004
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0016	0.0004	0.0004
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0012	0.0002	0.0018
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.0021	0.0096
Schistosoma mansoni	hypothetical protein	0.0048	0.0023	0.0023
Leishmania major	GMP synthase, putative,glutamine amidotransferase, putative	0.0035	0.0015	0.0021
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0002
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.0038	0.0369
Plasmodium vivax	apurinic/apyrimidinic endonuclease Apn1, putative	0.0082	0.0042	0.0058
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0066	0.0033	0.0033
Echinococcus multilocularis	survival motor neuron protein 1	0.0237	0.0132	0.0132
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0013	0.0013
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0013	0.0013
Echinococcus multilocularis	p2X purinoceptor 4	0.0197	0.0109	0.0109
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0013	0.0018
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0222	0.0123	0.0123
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0015	0.0015
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0012	0.0002	0.0002
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018
Loa Loa (eye worm)	heterochromatin protein 1	0.0074	0.0038	0.0038
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0042	0.0042
Schistosoma mansoni	ankyrin 23/unc44	0.0015	0.0004	0.0004
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0015	0.0004	0.0004
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	1.2509	0.7227	1
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0015	0.0004	0.0004
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0012	0.0116
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0002	0.0003
Schistosoma mansoni	netrin receptor unc5	0.0015	0.0004	0.0004
Echinococcus multilocularis	netrin receptor unc 5	0.0015	0.0004	0.0004
Echinococcus granulosus	death domain containing protein	0.0015	0.0004	0.0004
Toxoplasma gondii	bifunctional GMP synthase/glutamine amidotransferase protein	0.0035	0.0015	0.0021
Leishmania major	pteridine reductase 1	0.0214	0.0119	0.0164
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0015	0.0004	0.0005
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0012	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0002
Echinococcus granulosus	Ankyrin	0.0015	0.0004	0.0004
Trypanosoma cruzi	cytochrome P450, putative	0.0013	0.0002	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0002
Brugia malayi	follicle stimulating hormone receptor	0.0252	0.0141	0.0141
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0008	0.0008
Mycobacterium leprae	PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE)	0.0082	0.0042	0.0042
Echinococcus multilocularis	chromobox protein 1	0.0074	0.0038	0.0038
Plasmodium falciparum	GMP synthase [glutamine-hydrolyzing]	0.0035	0.0015	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0002	0.0002
Brugia malayi	Uncoordinated protein 44	0.0015	0.0004	0.0004
Trichomonas vaginalis	DNA helicase recq, putative	0.0012	0.0002	0.0018
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0012	0.0002	0.0003
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0013	0.0013
Mycobacterium ulcerans	GMP synthase	0.0035	0.0015	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0237	0.0132	0.0132
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.0012	0.0116
Echinococcus multilocularis	Chromo domain	0.0012	0.0002	0.0002
Echinococcus granulosus	geminin	0.0351	0.0198	0.0198
Toxoplasma gondii	chromodomain helicase DNA binding protein CHD1/SWI2/SNF2	0.0012	0.0002	0.0003
Entamoeba histolytica	hypothetical protein	0.0012	0.0002	0.0413
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	1.2509	0.7227	1
Plasmodium vivax	GMP synthetase, putative	0.0035	0.0015	0.0021
Loa Loa (eye worm)	helicase	0.0012	0.0002	0.0002
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.1782	0.1025	0.1418
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0012	0.0002	0.0018
Echinococcus multilocularis	GMP synthase (glutamine hydrolyzing)	0.0035	0.0015	0.0015
Loa Loa (eye worm)	cytochrome P450 family protein	0.0013	0.0002	0.0002
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0008	0.0008
Mycobacterium ulcerans	epimerase	0.0022	0.0007	0.0007
Trichomonas vaginalis	conserved hypothetical protein	0.0012	0.0002	0.0018

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 10 uM.min	AUC in Balb/C mouse at 0.5 mg/kg, iv and 2 mg/kg, ip	ChEMBL.	16870445
CL (ADMET)	= 72 ml/min.kg	Clearance in Balb/C mouse at 0.5 mg/kg, iv and 2 mg/kg, ip	ChEMBL.	16870445
Cmax (ADMET)	= 1.1 uM	Cmax in Balb/C mouse at 0.5 mg/kg, iv and 2 mg/kg, ip	ChEMBL.	16870445
F (ADMET)	= 46 %	Bioavailability in Balb/C mouse at 0.5 mg/kg, iv and 2 mg/kg, ip	ChEMBL.	16870445
GI50 (functional)	-9.79	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-9.44	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-9.44	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-9.338	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-9.305	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-9.093	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-8.988	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-8.77	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-8.702	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-8.687	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-8.645	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	= 0.6 nM	Antiproliferative activity against human Nalm6 cells	ChEMBL.	16870445
GI50 (functional)	= 1.1 nM	Antiproliferative activity against human CWR22Rv1 cells	ChEMBL.	16870445
GI50 (functional)	= 1.3 nM	Antiproliferative activity against human A375 cells	ChEMBL.	16870445
GI50 (functional)	= 1.9 nM	Antiproliferative activity against human P12 cells	ChEMBL.	16870445
GI50 (functional)	= 4.5 nM	Antiproliferative activity against human MDA-MB-213 cells	ChEMBL.	16870445
GI50 (functional)	= 5 nM	Antiproliferative activity against human HT1080 cells	ChEMBL.	16870445
GI50 (functional)	= 5.8 nM	Antiproliferative activity against human HCT116 cells	ChEMBL.	16870445
GI50 (functional)	= 5.8 nM	Antiproliferative activity against human BxPC3 cells	ChEMBL.	16870445
GI50 (functional)	= 6.2 nM	Antiproliferative activity against human PC3 cells	ChEMBL.	16870445
GI50 (functional)	= 6.2 nM	Antiproliferative activity against human H1299 cells	ChEMBL.	16870445
GI50 (functional)	= 6.6 nM	Antiproliferative activity against human HeLa-S3 cells	ChEMBL.	16870445
GI50 (functional)	= 6.9 nM	Antiproliferative activity against human DU145 cells	ChEMBL.	16870445
GI50 (functional)	= 7.5 nM	Antiproliferative activity against human HT29 cells	ChEMBL.	16870445
GI50 (functional)	= 8.1 nM	Antiproliferative activity against human DLD1 cells	ChEMBL.	16870445
GI50 (functional)	= 10.7 nM	Antiproliferative activity against human A549 cells	ChEMBL.	16870445
T1/2 (ADMET)	= 3.5 min	Alpha half life in Balb/C mouse at 0.5 mg/kg, iv and 2 mg/kg, ip	ChEMBL.	16870445
T1/2 (ADMET)	= 17 min	Beta half life in Balb/C mouse at 0.5 mg/kg, iv and 2 mg/kg, ip	ChEMBL.	16870445

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.

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External resources for this compound

ChEMBL: CHEMBL1972055

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1616412