TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.472 | Formula: C16H16K2NO5P
H donors: 3 H acceptors: 4 LogP: 1.23 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CP(=O)([O-])[O-])NCCc1cccc(c1)Oc1ccccc1.[K+].[K+]
InChi: 1S/C16H18NO5P.2K/c18-16(12-23(19,20)21)17-10-9-13-5-4-8-15(11-13)22-14-6-2-1-3-7-14;;/h1-8,11H,9-10,12H2,(H,17,18)(H2,19,20,21);;/q;2*+1/p-2
InChiKey: QYQSYQLOHPAUBO-UHFFFAOYSA-L

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
Staphylococcus aureus	Dehydrosqualene synthase	Starlite/ChEMBL	References
Homo sapiens	farnesyl-diphosphate farnesyltransferase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	farnesyltransferase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma brucei gambiense	farnesyltransferase, putative,squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania infantum	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania donovani	farnesyltransferase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma brucei	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Leishmania major	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Candida albicans	squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma cruzi	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma congolense	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Trypanosoma cruzi	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	Get druggable targets OG5_131363	All targets in OG5_131363
Mycobacterium ulcerans	phytoene synthase, CrtB	Get druggable targets OG5_131363	All targets in OG5_131363
Leishmania braziliensis	squalene synthase, putative	Get druggable targets OG5_129470	All targets in OG5_129470
Candida albicans	squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis	Get druggable targets OG5_129470	All targets in OG5_129470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma congolense	squalene synthase, putative	Dehydrosqualene synthase	287 aa	240 aa	22.1 %
Leishmania braziliensis	squalene synthase, putative	Dehydrosqualene synthase	287 aa	319 aa	20.4 %
Loa Loa (eye worm)	hypothetical protein	Dehydrosqualene synthase	287 aa	233 aa	21.9 %
Trypanosoma brucei gambiense	farnesyltransferase, putative,squalene synthase, putative	Dehydrosqualene synthase	287 aa	237 aa	21.5 %
Leishmania donovani	farnesyltransferase, putative	Dehydrosqualene synthase	287 aa	320 aa	21.2 %
Leishmania mexicana	farnesyltransferase, putative	Dehydrosqualene synthase	287 aa	319 aa	21.0 %
Trypanosoma congolense	squalene synthase, putative	Dehydrosqualene synthase	287 aa	236 aa	22.9 %
Leishmania infantum	squalene synthase, putative	Dehydrosqualene synthase	287 aa	320 aa	21.2 %
Leishmania major	squalene synthase, putative	Dehydrosqualene synthase	287 aa	320 aa	20.9 %
Trypanosoma brucei	squalene synthase, putative	Dehydrosqualene synthase	287 aa	237 aa	21.5 %
Trypanosoma congolense	squalene synthase, putative	Dehydrosqualene synthase	287 aa	240 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	beta-lactamase	0.0037	0.0307	0.0464
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Loa Loa (eye worm)	hypothetical protein	0.0228	0.3976	0.7335
Schistosoma mansoni	hypothetical protein	0.0022	0.0023	0.0035
Schistosoma mansoni	hypothetical protein	0.0189	0.3214	0.4855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0028	0.0144	0.0327
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0307	0.0166
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0041	0.0093
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0325	0.0491
Leishmania major	squalene synthase, putative	0.0397	0.7206	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0307	0.5637
Onchocerca volvulus		0.0098	0.148	0.4354
Schistosoma mansoni	hypothetical protein	0.0192	0.3284	0.4961
Brugia malayi	acetyltransferase, GNAT family protein	0.0143	0.234	0.3534
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Brugia malayi	beta-lactamase family protein	0.0037	0.0307	0.0464
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.148	0.1356
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1289	0.2378
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0451	0.0832
Brugia malayi	beta-lactamase family protein	0.0037	0.0307	0.0464
Echinococcus multilocularis	kelch ECH associated protein 1	0.0197	0.3376	0.5099
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0098	0.148	0.2054
Trichomonas vaginalis	esterase, putative	0.0037	0.0307	0.0698
Schistosoma mansoni	hypothetical protein	0.0198	0.3386	0.5115
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0306	0.0462
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0028	0.0144	0.0327
Echinococcus multilocularis	aldo keto reductase	0.0098	0.148	0.2236
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0307	0.1223
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0144	0.02
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0085	0.1226	0.1852
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0085	0.1226	0.1852
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0143	0.234	0.3534
Mycobacterium leprae	Conserved hypothetical protein	0.007	0.0935	0.5922
Echinococcus granulosus	aldo keto reductase	0.0098	0.148	0.2236
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.148	0.2236
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.0438	0.0995
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0085	0.1226	0.1852
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0028	0.0144	0.0217
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0307	0.0426
Toxoplasma gondii	aldose reductase, putative	0.0098	0.148	1
Schistosoma mansoni	aldo-keto reductase	0.0098	0.148	0.2236
Onchocerca volvulus		0.0098	0.148	0.4354
Echinococcus granulosus	snurportin 1	0.0304	0.5421	0.8188
Leishmania major	hypothetical protein, conserved	0.0049	0.0545	0.0756
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0451	0.0681
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0085	0.1226	0.2787
Plasmodium vivax	aldehyde reductase, putative	0.0028	0.0144	0.2637
Trypanosoma cruzi	phytoene synthase, putative	0.0189	0.3214	0.446
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.2749	0.6248
Brugia malayi	PHD-finger family protein	0.0029	0.0155	0.0234
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.44	1
Entamoeba histolytica	hypothetical protein	0.0366	0.662	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0451	0.0681
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.2749	0.6248
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Schistosoma mansoni	transcription factor LCR-F1	0.0366	0.662	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.0545	0.3681
Toxoplasma gondii	ABC1 family protein	0.0037	0.0307	0.2075
Entamoeba histolytica	aldose reductase, putative	0.0098	0.148	0.2236
Trichomonas vaginalis	conserved hypothetical protein	0.0085	0.1226	0.2787
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0307	0.0166
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2918	0.6633
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.0438	0.2956
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0307	0.0698
Echinococcus multilocularis	Squalene phytoene synthase	0.0189	0.3214	0.4855
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0085	0.1226	0.1701
Plasmodium falciparum	aldehyde reductase, putative	0.0028	0.0144	0.2637
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.44	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0098	0.148	0.2054
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Brugia malayi	NADH-dependent xylose reductase	0.0028	0.0144	0.0217
Loa Loa (eye worm)	acetyltransferase	0.0143	0.234	0.4316
Onchocerca volvulus		0.0037	0.0307	0.0532
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0085	0.1226	0.1852
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0028	0.0144	0.0217
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Echinococcus multilocularis	Kelch repeat type 1	0.0198	0.3386	0.5115
Loa Loa (eye worm)	hypothetical protein	0.0073	0.099	0.1827
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0307	0.0166
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0307	0.0166
Entamoeba histolytica	hypothetical protein	0.0023	0.0041	0.0062
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0307	0.0166
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.44	1
Brugia malayi	hypothetical protein	0.0049	0.0545	0.0823
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0065	0.0839	0.1268
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0307	0.0567
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0307	0.0464
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.148	0.3365
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0451	0.0681
Mycobacterium ulcerans	phytoene synthase, CrtB	0.0543	1	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0022	0.0023	0.0035
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0307	0.0698
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0258	0.4538	0.8371
Leishmania major	aldo-keto reductase-like protein	0.0098	0.148	0.2054
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0028	0.0144	0.2637
Loa Loa (eye worm)	oxidoreductase	0.0098	0.148	0.2731
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0041	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0545	0.1005
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0144	0.0327
Onchocerca volvulus		0.0037	0.0307	0.0532
Trypanosoma cruzi	aldo/keto reductase, putative	0.0098	0.148	0.2054
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0307	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0354	0.0653
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0144	0.0218
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.3976	0.6006
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Loa Loa (eye worm)	oxidoreductase	0.0098	0.148	0.2731
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0491	0.0742
Brugia malayi	follicle stimulating hormone receptor	0.0258	0.4538	0.6854
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0144	0.0973
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0085	0.1226	0.1852
Schistosoma mansoni	eyes absent homolog	0.0088	0.1289	0.1947
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0307	0.0166
Schistosoma mansoni	hypothetical protein	0.0021	0.0005	0.0007
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0028	0.0144	0.0217
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0545	0.0756
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0041	0.0057
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0042	0.0064
Entamoeba histolytica	hypothetical protein	0.0366	0.662	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.3214	0.5929
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0451	0.0681
Schistosoma mansoni	hypothetical protein	0.0366	0.662	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0307	0.0166
Schistosoma mansoni	pol-related	0.0098	0.148	0.2236
Onchocerca volvulus		0.0047	0.0491	0.1133
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.44	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0307	0.0567
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0085	0.1226	0.1701
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0251	0.44	0.6646
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0366	0.662	1
Loa Loa (eye worm)	hypothetical protein	0.0085	0.1226	0.2262
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Schistosoma mansoni	hypothetical protein	0.0047	0.0491	0.0742
Echinococcus multilocularis	aldo keto reductase	0.0098	0.148	0.2236
Brugia malayi	RNA, U transporter 1	0.0081	0.1149	0.1736
Trypanosoma cruzi	squalene synthase, putative	0.0397	0.7206	1
Echinococcus granulosus	hypothetical protein	0.0098	0.148	0.2236
Echinococcus multilocularis	aldehyde reductase	0.007	0.0935	0.1413
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0085	0.1226	0.1852
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0545	1
Echinococcus granulosus	aldehyde reductase	0.007	0.0935	0.1413
Schistosoma mansoni	bromodomain containing protein	0.0068	0.091	0.1375
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0085	0.1226	0.1701
Brugia malayi	Importin beta-1 subunit	0.0028	0.0144	0.0218
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0143	0.234	0.3534
Entamoeba histolytica	aldose reductase, putative	0.0098	0.148	0.2236
Trypanosoma brucei	aldo/keto reductase, putative	0.0028	0.0144	0.0199
Entamoeba histolytica	aldose reductase, putative	0.0098	0.148	0.2236
Plasmodium falciparum	aldo-keto reductase, putative	0.0028	0.0144	0.2637
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.148	0.3365
Leishmania major	prostaglandin f synthase, putative	0.0098	0.148	0.2054
Loa Loa (eye worm)	oxidoreductase	0.0098	0.148	0.2731
Trichomonas vaginalis	aldo-keto reductase, putative	0.0028	0.0144	0.0327
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0236	0.4125	0.404
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.148	0.3365
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0307	0.0464
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0307	0.0166
Echinococcus multilocularis	kelch ECH associated protein 1	0.0197	0.3376	0.5099
Brugia malayi	hypothetical protein	0.0228	0.3976	0.6006
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.148	0.3365
Plasmodium falciparum	importin beta, putative	0.0028	0.0144	0.2642
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0028	0.0144	0.0217
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0042	0.0064
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.0545	0.0756
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.148	0.2236
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.0545	1
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0144	0.2642
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1289	0.2378
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0085	0.1226	0.1852
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Brugia malayi	hypothetical protein	0.0366	0.662	1
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0041	0.0093
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.0438	0.803
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0028	0.0144	0.0971
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0307	0.0567
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0366	0.662	1
Leishmania major	hypothetical protein, conserved	0.0189	0.3214	0.446
Giardia lamblia	Aldose reductase	0.0098	0.148	1
Schistosoma mansoni	hypothetical protein	0.0192	0.3284	0.4961
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0307	0.0166
Onchocerca volvulus		0.0098	0.148	0.4354
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.148	0.2236
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0307	0.0464
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0307	0.0698
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.2749	0.6248
Brugia malayi	Bromodomain containing protein	0.008	0.1141	0.1723
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2918	0.6633
Echinococcus granulosus	aldo keto reductase	0.0098	0.148	0.2236
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0144	0.0266
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Onchocerca volvulus		0.0037	0.0307	0.0532
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Echinococcus multilocularis	aldo keto reductase	0.0098	0.148	0.2236
Echinococcus granulosus	voltage gated potassium channel subunit	0.0028	0.0144	0.0217
Brugia malayi	Bromodomain containing protein	0.0043	0.0418	0.0632
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Loa Loa (eye worm)	oxidoreductase	0.0098	0.148	0.2731
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0005	0.0009
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0307	0.0166
Onchocerca volvulus		0.0098	0.148	0.4354
Trypanosoma cruzi	aldo-keto reductase	0.0098	0.148	0.2054
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0304	0.5421	1
Mycobacterium ulcerans	lipase LipD	0.0037	0.0307	0.0166
Echinococcus granulosus	aldo keto reductase	0.0098	0.148	0.2236
Trypanosoma cruzi	aldo/keto reductase, putative	0.0028	0.0144	0.0199
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.0545	0.0756
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0098	0.148	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0451	0.0681
Echinococcus granulosus	Squalene phytoene synthase	0.0189	0.3214	0.4855
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.2218	0.335
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.2749	0.6248
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0307	0.0567
Trypanosoma cruzi	squalene synthase, putative	0.0397	0.7206	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.0438	0.2956
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0197	0.3376	0.5099
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0028	0.0144	0.0217
Trichomonas vaginalis	aldo-keto reductase, putative	0.0028	0.0144	0.0327
Mycobacterium ulcerans	oxidoreductase	0.0098	0.148	0.1356
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.44	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.148	0.2731
Toxoplasma gondii	aldo-keto reductase	0.0028	0.0144	0.0971
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0451	0.0681
Entamoeba histolytica	hypothetical protein	0.0366	0.662	1
Schistosoma mansoni	aldo-keto reductase	0.0098	0.148	0.2236
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0028	0.0144	0.0199
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0307	0.0567
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0085	0.1226	0.2787
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0307	0.0464
Echinococcus multilocularis	zinc finger protein	0.0024	0.005	0.0075
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.0438	0.0995
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0251	0.44	0.8116
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0306	0.0462
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0098	0.148	0.2054
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0307	0.0567
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.148	0.2236
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.2749	0.6248
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0451	0.0681
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0307	0.0426
Loa Loa (eye worm)	bromodomain containing protein	0.0022	0.0012	0.0023
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.148	0.3365
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.148	0.2236
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0491	0.0742
Schistosoma mansoni	importin beta-1	0.0028	0.0144	0.0218
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0042	0.0064
Giardia lamblia	Aldose reductase	0.0098	0.148	1
Echinococcus multilocularis	aldo keto reductase	0.0098	0.148	0.2236
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0144	0.02
Onchocerca volvulus		0.0098	0.148	0.4354
Leishmania major	hypothetical protein, conserved	0.0037	0.0307	0.0426
Schistosoma mansoni	zinc finger protein	0.0024	0.005	0.0075
Loa Loa (eye worm)	oxidoreductase	0.0098	0.148	0.2731
Echinococcus granulosus	kelch ECH associated protein 1	0.0197	0.3376	0.5099
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0307	0.0426
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.0189	0.3214	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0307	0.0166
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Brugia malayi	hypothetical protein	0.0032	0.021	0.0317
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0041	0.0093
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0085	0.1226	0.1701
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0197	0.3376	0.5099
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0065	0.0839	0.1268
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0307	0.0698
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0022	0.0023	0.0035
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.0545	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0504	0.093
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.3976	0.6006
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0307	0.1223
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0307	0.0567
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0307	0.0166
Echinococcus multilocularis	ubiquitin specific protease 41	0.0085	0.1226	0.1852
Echinococcus granulosus	zinc finger protein	0.0024	0.005	0.0075
Brugia malayi	hypothetical protein	0.0088	0.1289	0.1947
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0325	0.2195
Onchocerca volvulus	Glucosylceramidase homolog	0.0164	0.2749	0.8485
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0307	0.0698
Onchocerca volvulus		0.0098	0.148	0.4354
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.44	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0466	0.086
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0307	0.0464
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.148	0.2236
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.2749	0.6248
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.148	0.3365
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0085	0.1226	0.8282
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0028	0.0144	0.0971
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0307	0.0166
Echinococcus multilocularis	geminin	0.0192	0.3284	0.4961
Echinococcus multilocularis	snurportin 1	0.0304	0.5421	0.8188
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0144	0.0218
Echinococcus granulosus	ubiquitin specific protease 41	0.0085	0.1226	0.1852
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0028	0.0144	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0307	0.0567
Trichomonas vaginalis	glucosylceramidase, putative	0.0164	0.2749	0.6248
Trypanosoma brucei	prostaglandin f synthase	0.0098	0.148	0.2054
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.148	0.3365
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0451	0.0681
Schistosoma mansoni	hypothetical protein	0.0304	0.5421	0.8188
Trypanosoma brucei	squalene synthase, putative	0.0397	0.7206	1
Entamoeba histolytica	hypothetical protein	0.0366	0.662	1
Echinococcus granulosus	geminin	0.0192	0.3284	0.4961
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0085	0.1226	0.1852
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0438	0.0661
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0325	0.5964
Schistosoma mansoni	potassium channel beta	0.0028	0.0144	0.0217

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	> 300 uM	Cytotoxicity against human MCF7 cells after 4 days by MTT assay	ChEMBL.	19456099
IC50 (ADMET)	> 300 uM	Cytotoxicity against human NCI-H460 cells after 4 days by MTT assay	ChEMBL.	19456099
IC50 (ADMET)	> 300 uM	Cytotoxicity against human SF268 cells after 4 days by MTT assay	ChEMBL.	19456099
Ki (binding)	= 1.5 uM	Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay	ChEMBL.	19456099
Ki (binding)	= 6.2 uM	Inhibition of human recombinant squalene synthase expressed in Escherichia coli cells assessed as conversion of [3H]FPP to squalene by liquid scintillation	ChEMBL.	19456099

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: CHEMBL524084

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1024333