TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.481 | Formula: C22H28N4O6
H donors: 2 H acceptors: 5 LogP: 1.39 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CC(c1ccccc1)NC(=O)C)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(c1=O)C
InChi: 1S/C22H28N4O6/c1-13(2)11-26-20(23)19(21(30)25(4)22(26)31)17(28)12-32-18(29)10-16(24-14(3)27)15-8-6-5-7-9-15/h5-9,13,16H,10-12,23H2,1-4H3,(H,24,27)
InChiKey: QDHUHZOTQWYEFI-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0167	0.1648	0.1647
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Echinococcus multilocularis	aldo keto reductase	0.0981	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0011	0.0011
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0011	0.0005
Echinococcus multilocularis	microtubule associated protein 2	0.0764	0.7769	0.7767
Mycobacterium tuberculosis	Conserved protein	0.0284	0.2848	0.2848
Loa Loa (eye worm)	oxidoreductase	0.0981	1	1
Echinococcus multilocularis	aldo keto reductase	0.0981	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0132
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0981	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0013	0.0002
Echinococcus multilocularis	dnaJ subfamily B	0.0453	0.4577	0.4571
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0008	0.0011	0.001
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0451	0.0441
Schistosoma mansoni	aldo-keto reductase	0.0981	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0284	0.2848	0.2848
Entamoeba histolytica	aldose reductase, putative	0.0981	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0033	0.0022
Schistosoma mansoni	patched 1	0.0048	0.042	0.0409
Echinococcus granulosus	microtubule associated protein 2	0.0764	0.7769	0.7767
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0284	0.2848	0.2848
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0201	0.02
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0008	0.0011	0.0011
Echinococcus granulosus	cpg binding protein	0.0034	0.0277	0.0266
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.0451	0.0451
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0378	0.0367
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0008	0.0011	0.001
Leishmania major	aldo-keto reductase-like protein	0.0981	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0378	0.0367
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0451	0.0441
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0011	0.0011
Trichomonas vaginalis	aldo/keto reductase, putative	0.0981	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0201	0.019
Schistosoma mansoni	potassium channel beta	0.0284	0.2848	0.284
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0067	0.0624	0.0613
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0133	0.0464
Schistosoma mansoni	hypothetical protein	0.0043	0.0378	0.0367
Echinococcus granulosus	dnaJ subfamily B	0.0453	0.4577	0.4571
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Giardia lamblia	Aldose reductase	0.0981	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0132
Echinococcus multilocularis	aldo keto reductase	0.0981	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0451	0.0441
Schistosoma mansoni	hypothetical protein	0.0046	0.0402	0.0392
Schistosoma mansoni	microtubule-associated protein tau	0.0764	0.7769	0.7767
Loa Loa (eye worm)	oxidoreductase	0.0008	0.0011	0.001
Echinococcus multilocularis	protein patched	0.0048	0.042	0.0409
Onchocerca volvulus		0.0981	1	1
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0133	0.0464
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0201	0.019
Trypanosoma brucei	aldo-keto reductase, putative	0.0981	1	1
Toxoplasma gondii	aldose reductase, putative	0.0981	1	1
Brugia malayi	hypothetical protein	0.0043	0.0378	0.0377
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0122	0.0122
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0008	0.0011	0.001
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0284	0.2848	0.2848
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0133	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0284	0.2848	0.284
Toxoplasma gondii	propionate-CoA ligase	0.0008	0.0011	0.001
Entamoeba histolytica	hypothetical protein	0.0043	0.0378	0.0367
Brugia malayi	Niemann-Pick C1 protein precursor	0.0111	0.1069	0.1068
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0981	1	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0033	0.0022
Onchocerca volvulus		0.0032	0.0258	0.0257
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0201	0.019
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0008	0.0011	0.001
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0284	0.2848	0.284
Entamoeba histolytica	aldose reductase, putative	0.0981	1	1
Schistosoma mansoni	cpg binding protein	0.0034	0.0277	0.0266
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0284	0.2848	0.2848
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0201	0.019
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0111	0.1069	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0058	0.053	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0011	0.001
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0011	0.001
Mycobacterium ulcerans	hypothetical protein	0.0284	0.2848	0.284
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0201	0.019
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0008	0.0011	0.0011
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0008	0.0011	0.001
Plasmodium vivax	aldehyde reductase, putative	0.0284	0.2848	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0284	0.2848	0.284
Echinococcus multilocularis	Niemann Pick C1 protein	0.0111	0.1069	0.1059
Schistosoma mansoni	pol-related	0.0981	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0201	0.019
Plasmodium vivax	acetyl-CoA synthetase, putative	0.0008	0.0011	0.0035
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0132
Trypanosoma brucei	aldo/keto reductase, putative	0.0284	0.2848	0.284
Toxoplasma gondii	aldo-keto reductase	0.0284	0.2848	0.2848
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0284	0.2848	0.284
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0451	0.0441
Schistosoma mansoni	hypothetical protein	0.0046	0.0402	0.0392
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0011	0.001
Echinococcus granulosus	sterol regulatory element binding protein	0.0048	0.042	0.0409
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0008	0.0011	0.0011
Schistosoma mansoni	hypothetical protein	0.0046	0.0402	0.0392
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0201	0.02
Loa Loa (eye worm)	oxidoreductase	0.0981	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0981	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0981	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0201	0.019
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0011	0.001
Trichomonas vaginalis	aldo/keto reductase, putative	0.0981	1	1
Loa Loa (eye worm)	oxidoreductase	0.0981	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0201	0.019
Echinococcus multilocularis	protein dispatched 1	0.0054	0.0489	0.0478
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0201	0.02
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0201	0.019
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0378	0.0367
Brugia malayi	CXXC zinc finger family protein	0.0032	0.0258	0.0257
Schistosoma mansoni	cpg binding protein	0.0032	0.0258	0.0247
Plasmodium falciparum	aldehyde reductase, putative	0.0284	0.2848	1
Onchocerca volvulus		0.0981	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.0258	0.0257
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0378	0.0367
Echinococcus multilocularis	cpg binding protein	0.0034	0.0277	0.0266
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0981	1	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.1069	0.1068
Entamoeba histolytica	aldose reductase, putative	0.0981	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Brugia malayi	hypothetical protein	0.0167	0.1648	0.1647
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0032	0.0031
Plasmodium falciparum	aldo-keto reductase, putative	0.0284	0.2848	1
Onchocerca volvulus		0.0008	0.0011	0.001
Trypanosoma cruzi	aldo-keto reductase	0.0981	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0158	0.1557	0.1548
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Echinococcus multilocularis	aldo keto reductase	0.0981	1	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0897	0.9142	0.9141
Echinococcus granulosus	hypothetical protein	0.0981	1	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0112	0.1087	0.1077
Schistosoma mansoni	hypothetical protein	0.0205	0.2032	0.2024
Onchocerca volvulus		0.0284	0.2848	0.2848
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0048	0.042	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0048	0.042	0.0419
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0201	0.02
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0201	0.019
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.0451	0.0441
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0201	0.0201
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0284	0.2848	0.284
Trypanosoma cruzi	aldo/keto reductase, putative	0.0981	1	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0011	0.0011
Onchocerca volvulus		0.0981	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0981	1	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0008	0.0011	0.0011
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0011	0.0011
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0981	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0981	1	1
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1648	0.1647
Leishmania major	prostaglandin f synthase, putative	0.0981	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0981	1	1
Schistosoma mansoni	cpg binding protein	0.0034	0.0277	0.0266
Echinococcus granulosus	geminin	0.0205	0.2032	0.2024
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.002	0.0133	0.0122
Trichomonas vaginalis	aldo-keto reductase, putative	0.0284	0.2848	0.2844
Toxoplasma gondii	histone lysine methyltransferase SET1	0.006	0.055	0.0549
Trichomonas vaginalis	aldo-keto reductase, putative	0.0284	0.2848	0.2844
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0122	0.0122
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0284	0.2848	0.284
Trichomonas vaginalis	antibiotic synthetase, putative	0.0008	0.0011	0.0005
Echinococcus multilocularis	aldehyde reductase	0.0697	0.7084	0.7081
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Mycobacterium ulcerans	oxidoreductase	0.0981	1	1
Onchocerca volvulus		0.0026	0.0201	0.02
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.0451	0.0451
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0201	0.019
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0008	0.0011	0.001
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0981	1	1
Onchocerca volvulus		0.0981	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0033	0.0032
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0132
Schistosoma mansoni	hypothetical protein	0.0453	0.4577	0.4571
Giardia lamblia	Aldose reductase	0.0981	1	0.5
Echinococcus multilocularis	geminin	0.0205	0.2032	0.2024
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0284	0.2848	0.2844
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0201	0.019
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Echinococcus granulosus	expressed conserved protein	0.0104	0.1	0.099
Echinococcus granulosus	aldo keto reductase	0.0981	1	1
Loa Loa (eye worm)	oxidoreductase	0.0981	1	1
Onchocerca volvulus		0.0008	0.0011	0.001
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0008	0.0011	0.0011
Brugia malayi	CHE-14 protein	0.0048	0.042	0.0419
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0013	0.0002
Loa Loa (eye worm)	hypothetical protein	0.002	0.0133	0.0132
Plasmodium falciparum	acetyl-CoA synthetase, putative	0.0008	0.0011	0.0035
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0201	0.019
Trichomonas vaginalis	aldo-keto reductase, putative	0.0284	0.2848	0.2844
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.0451	0.0441
Echinococcus multilocularis	expressed conserved protein	0.0104	0.1	0.099
Echinococcus granulosus	Niemann Pick C1 protein	0.0111	0.1069	0.1059
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0008	0.0011	0.0011
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0133	0.0133
Onchocerca volvulus		0.0981	1	1
Loa Loa (eye worm)	hypothetical protein	0.0981	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0697	0.7084	0.7081
Trichomonas vaginalis	conserved hypothetical protein	0.0284	0.2848	0.2844
Onchocerca volvulus		0.0008	0.0011	0.001
Trypanosoma brucei	prostaglandin f synthase	0.0981	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0011	0.001
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0284	0.2848	0.2848
Echinococcus granulosus	voltage gated potassium channel subunit	0.0284	0.2848	0.284
Schistosoma mansoni	hypothetical protein	0.0205	0.2032	0.2024
Onchocerca volvulus		0.0008	0.0011	0.001
Echinococcus granulosus	aldo keto reductase	0.0981	1	1
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0008	0.0011	0.0011
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0048	0.042	0.0419
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0201	0.0201
Echinococcus granulosus	aldo keto reductase	0.0981	1	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0013	0.0002
Entamoeba histolytica	hypothetical protein	0.0043	0.0378	0.0367
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0201	0.019
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0201	0.019
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0201	0.02
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0013	0.0002
Mycobacterium leprae	Possible oxidoreductase	0.0284	0.2848	0.284
Echinococcus granulosus	Protein patched homolog 1	0.0048	0.042	0.0409
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0013	0.0002
Echinococcus granulosus	aldehyde reductase	0.0697	0.7084	0.7081
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0122	0.0122
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0981	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0378	0.0367
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0284	0.2848	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0981	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0048	0.042	0.0414
Brugia malayi	AMP-binding enzyme family protein	0.0008	0.0011	0.001
Loa Loa (eye worm)	oxidoreductase	0.0981	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0981	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Schistosoma mansoni	hypothetical protein	0.0046	0.0402	0.0392
Trichomonas vaginalis	aldo-keto reductase, putative	0.0981	1	1
Schistosoma mansoni	aldo-keto reductase	0.0981	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0201	0.019
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0201	0.02
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0019	0.0122	0.0122
Onchocerca volvulus		0.0981	1	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0158	0.1557	0.1548
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.0451	0.0441

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8199 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1716927

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1484149