TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.58 | Formula: C25H29N3O5S
H donors: 2 H acceptors: 5 LogP: 3.77 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cn1cnc(c1)S(=O)(=O)Nc1cccc(c1)C(c1c(=O)oc2c(c1O)CCCCCC2)C1CC1
InChi: 1S/C25H29N3O5S/c1-28-14-21(26-15-28)34(31,32)27-18-8-6-7-17(13-18)22(16-11-12-16)23-24(29)19-9-4-2-3-5-10-20(19)33-25(23)30/h6-8,13-16,22,27,29H,2-5,9-12H2,1H3
InChiKey: CSUKPQVMRKQBSB-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
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	Get druggable targets OG5_131408	All targets in OG5_131408

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %
Echinococcus multilocularis	Chromobox protein 3	Human immunodeficiency virus type 1 protease	99 aa	95 aa	28.4 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Brugia malayi	G-protein coupled receptor	0.002	0.0061	0.0076
Toxoplasma gondii	peptidyl-prolyl isomerase FKBP12, putative	0.0167	0.1032	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0015	0.0031	0.003
Schistosoma mansoni	DNA polymerase eta	0.0015	0.0031	0.003
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.002	0.0061	0.0076
Trichomonas vaginalis	fk506 binding protein, putative	0.0167	0.1032	0.1062
Giardia lamblia	Hypothetical protein	0.0167	0.1032	0.1218
Brugia malayi	Serotonin receptor	0.002	0.0061	0.0076
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0141	0.0864	0.1088
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.002	0.0061	0.0076
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0262	0.0329
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	thyroid hormone receptor	0.0141	0.0864	0.0863
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Echinococcus granulosus	dna polymerase eta	0.0015	0.0031	0.0038
Onchocerca volvulus		0.002	0.0061	0.0387
Plasmodium falciparum	plasmepsin II	0.0059	0.032	0.0375
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.002	0.0061	0.006
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0167	0.1032	0.1268
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.002	0.0061	0.0076
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0015	0.0031	0.003
Echinococcus granulosus	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0136	0.0135
Brugia malayi	Pre-SET motif family protein	0.0031	0.0136	0.017
Schistosoma mansoni	neuropeptide f receptor 76f	0.002	0.0061	0.006
Leishmania major	fk506-binding protein 1-like protein	0.1214	0.7931	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0167	0.1032	0.1301
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Schistosoma mansoni	opsin-like receptor	0.002	0.0061	0.006
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.002	0.0061	0.0076
Echinococcus granulosus	neuropeptide receptor A26	0.002	0.0061	0.0076
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.002	0.0061	0.0076
Brugia malayi	neuropeptide F receptor	0.002	0.0061	0.0076
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0168	0.0212
Schistosoma mansoni	neuropeptide receptor	0.002	0.0061	0.006
Schistosoma mansoni	amine GPCR	0.002	0.0061	0.006
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus granulosus	survival motor neuron protein 1	0.0246	0.155	0.1954
Schistosoma mansoni	fk506 binding protein	0.0167	0.1032	0.1032
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0167	0.1032	0.1268
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0167	0.1032	0.1301
Brugia malayi	Dopamine receptor protein 1	0.002	0.0061	0.0076
Onchocerca volvulus	Neuropeptide F receptor homolog	0.002	0.0061	0.0387
Onchocerca volvulus		0.002	0.0061	0.0387
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.002	0.0061	0.0076
Echinococcus multilocularis	neuropeptides capa receptor	0.002	0.0061	0.0076
Echinococcus granulosus	neuropeptide Y receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.0246	0.1553	1
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.1214	0.7931	1
Schistosoma mansoni	hypothetical protein	0.0131	0.0795	0.0794
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.032	0.0403
Echinococcus multilocularis	neuropeptide s receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0023	0.0029
Schistosoma mansoni	immunophilin	0.1214	0.7931	0.793
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0213	0.0268
Echinococcus granulosus	biogenic amine 5HT receptor	0.002	0.0061	0.0076
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.002	0.0061	0.0076
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0167	0.1032	1
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0764	0.4965	0.626
Echinococcus granulosus	tm gpcr rhodopsin	0.002	0.0061	0.0076
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Schistosoma mansoni	amine GPCR	0.002	0.0061	0.006
Echinococcus granulosus	G protein coupled receptor 139	0.002	0.0061	0.0076
Schistosoma mansoni	biogenic amine (5HT) receptor	0.002	0.0061	0.006
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.002	0.0061	0.0076
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.1214	0.7931	1
Echinococcus multilocularis	neuropeptide FF receptor 2	0.002	0.0061	0.0076
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.002	0.0061	0.0076
Echinococcus granulosus	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0136	0.0135
Echinococcus multilocularis	somatostatin receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.002	0.0061	0.0387
Echinococcus granulosus	dro:myosuppressin receptor	0.002	0.0061	0.0076
Echinococcus granulosus	g-protein coupled receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma brucei	unspecified product	0.0036	0.0168	0.0212
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0167	0.1032	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.002	0.0061	0.0076
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.1356	0.1709
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.1214	0.7931	1
Schistosoma mansoni	hypothetical protein	0.002	0.0061	0.006
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.002	0.0061	0.0076
Leishmania major	peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1268
Schistosoma mansoni	biogenic amine receptor	0.002	0.0061	0.006
Echinococcus granulosus	sex peptide receptor	0.002	0.0061	0.0076
Brugia malayi	Tachykinin-like peptides receptor 99D	0.002	0.0061	0.0076
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Schistosoma mansoni	hypothetical protein	0.002	0.0061	0.006
Trypanosoma brucei	DNA polymerase eta, putative	0.0015	0.0031	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0031	0.0038
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Trichomonas vaginalis	fk506-binding protein, putative	0.0167	0.1032	0.1062
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.1214	0.7931	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0167	0.1032	0.1301
Loa Loa (eye worm)	melatonin receptor type 1A	0.002	0.0061	0.0076
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.032	0.3052
Echinococcus multilocularis	neuropeptide receptor	0.002	0.0061	0.0076
Brugia malayi	Pre-SET motif family protein	0.0216	0.1356	0.1709
Brugia malayi	GnHR receptor homolog	0.002	0.0061	0.0076
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.032	0.0375
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Echinococcus granulosus	neuropeptide receptor	0.002	0.0061	0.0076
Echinococcus granulosus	neuropeptides capa receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.005	0.0262	0.1681
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0764	0.4965	0.626
Schistosoma mansoni	neuropeptide F-like receptor	0.002	0.0061	0.006
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.002	0.0061	0.006
Echinococcus multilocularis	neuropeptide receptor A26	0.002	0.0061	0.0076
Loa Loa (eye worm)	neuropeptide F receptor	0.002	0.0061	0.0076
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0764	0.4965	0.4965
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0136	0.017
Echinococcus granulosus	peptide allatostatin:somatostatin	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus granulosus	neuropeptide s receptor	0.002	0.0061	0.0076
Echinococcus multilocularis	neuropeptide receptor	0.002	0.0061	0.0076
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	sulfakinin receptor protein	0.002	0.0061	0.0076
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.002	0.0061	0.006
Echinococcus granulosus	7TM GPCR rhodopsin	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0145	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0059	0.032	0.0403
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	memapsin-2 (A01 family)	0.0014	0.0023	0.0023
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0014	0.0023	0.0029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Brugia malayi	Serotonin receptor	0.002	0.0061	0.0076
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0213	0.0231
Trichomonas vaginalis	fk506-binding protein, putative	0.0167	0.1032	0.1062
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1276
Trypanosoma brucei	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0167	0.1032	0.1302
Schistosoma mansoni	hypothetical protein	0.002	0.0061	0.006
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.002	0.0061	0.006
Echinococcus multilocularis	G-protein coupled receptor, putative	0.002	0.0061	0.0076
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Echinococcus multilocularis		0.0167	0.1032	0.1301
Schistosoma mansoni	alpha-1 adrenergic receptor	0.002	0.0061	0.006
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Echinococcus multilocularis	allatostatin A receptor	0.002	0.0061	0.0076
Echinococcus multilocularis	survival motor neuron protein 1	0.0246	0.155	0.1954
Echinococcus granulosus	biogenic amine 5HT receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.1214	0.7931	1
Echinococcus multilocularis	serotonin receptor	0.002	0.0061	0.0076
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0167	0.1032	0.1218
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.0045	0.0057
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.002	0.0061	0.006
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0131	0.0795	0.1001
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0167	0.1032	1
Echinococcus multilocularis	g protein coupled receptor	0.002	0.0061	0.0076
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.002	0.0061	0.0076
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0136	0.0135
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.1214	0.7931	1
Brugia malayi	hypothetical protein	0.0246	0.155	0.1954
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0136	0.017
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.1214	0.7931	1
Trichomonas vaginalis	fk506-binding protein, putative	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0023	0.0029
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	Dopamine receptor	0.002	0.0061	0.0076
Schistosoma mansoni	biogenic amine receptor	0.002	0.0061	0.006
Echinococcus granulosus	7tm_1 domain containing protein	0.002	0.0061	0.0076
Echinococcus multilocularis	neuropeptides capa receptor	0.002	0.0061	0.0076
Trichomonas vaginalis	conserved hypothetical protein	0.0167	0.1032	0.1062
Brugia malayi	polk-prov protein	0.0032	0.0145	0.0181
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0014	0.0023	0.0155
Schistosoma mansoni	neuropeptide receptor	0.002	0.0061	0.006
Onchocerca volvulus		0.002	0.0061	0.0387
Onchocerca volvulus		0.002	0.0061	0.0387
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.002	0.0061	0.0076
Schistosoma mansoni	biogenic amine (5HT) receptor	0.002	0.0061	0.006
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.1047	0.683	0.8612
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0015	0.0031	0.0038
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	adenoreceptor	0.002	0.0061	0.006
Schistosoma mansoni	opsin-like receptor	0.002	0.0061	0.006
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0131	0.0795	0.1001
Echinococcus multilocularis	orexin receptor type 2	0.002	0.0061	0.0076
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0136	0.017
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.002	0.0061	0.006
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1302
Loa Loa (eye worm)	neuropeptide F receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.002	0.0061	0.0387
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1268
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.002	0.0061	0.006
Echinococcus granulosus	tm gpcr rhodopsin	0.002	0.0061	0.0076
Echinococcus granulosus	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0213	0.0268
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1762	0.1761
Onchocerca volvulus		0.002	0.0061	0.0387
Echinococcus granulosus	allatostatin A receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.1047	0.683	0.8612
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.002	0.0061	0.0076
Leishmania major	FKBP-type peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1268
Schistosoma mansoni	thyroid hormone receptor	0.0141	0.0864	0.0863
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1268
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.002	0.0061	0.0076
Echinococcus granulosus	g protein coupled receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.0031	0.0136	0.087
Onchocerca volvulus		0.002	0.0061	0.0387
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0015	0.0031	0.0038
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	G protein-coupled receptor F59B2.13	0.002	0.0061	0.0076
Onchocerca volvulus		0.0167	0.1032	0.6647
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0145	0.0181
Brugia malayi	ORL1-like opioid receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.002	0.0061	0.0387
Echinococcus granulosus	alpha 1A adrenergic receptor	0.002	0.0061	0.0076
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0076	0.0057
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	hypothetical protein	0.0014	0.0023	0.0029
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0167	0.1032	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.002	0.0061	0.0076
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.1214	0.7931	0.793
Schistosoma mansoni	survival motor neuron protein	0.005	0.0262	0.0261
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.002	0.0061	0.0076
Schistosoma mansoni	opsin-like receptor	0.002	0.0061	0.006
Schistosoma mansoni	neuropeptide F-like receptor	0.002	0.0061	0.006
Echinococcus granulosus	serotonin receptor	0.002	0.0061	0.0076
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1078	0.1077
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Echinococcus granulosus	neuropeptide receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.002	0.0061	0.0387
Onchocerca volvulus		0.0014	0.0023	0.0146
Trypanosoma cruzi	macrophage infectivity potentiator, precursor, putative	0.0167	0.1032	0.1268
Onchocerca volvulus		0.002	0.0061	0.0387
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1268
Loa Loa (eye worm)	hypothetical protein	0.0246	0.155	0.1954
Brugia malayi	Melatonin receptor type 1A	0.002	0.0061	0.0076
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0167	0.1032	0.1301
Echinococcus granulosus	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.0045	0.0057
Brugia malayi	putative neuropeptide receptor NPR1	0.002	0.0061	0.0076
Trypanosoma cruzi	FKBP-type peptidylprolyl cis-trans isomerase, putative	0.0167	0.1032	0.1268
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.002	0.0061	0.006
Echinococcus multilocularis	neuropeptide Y receptor	0.002	0.0061	0.0076
Trichomonas vaginalis	immunophilin, putative	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Onchocerca volvulus		0.002	0.0061	0.0387
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Mycobacterium ulcerans	hypothetical protein	0.0167	0.1032	0.1062
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0136	0.1252
Echinococcus granulosus	neuropeptide Y receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus granulosus	hypothetical protein	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Trichomonas vaginalis	conserved hypothetical protein	0.0167	0.1032	0.1062
Leishmania major	peptidylprolyl isomerase-like protein	0.1214	0.7931	1
Echinococcus granulosus	FK506 binding protein 8 38 kDa	0.0167	0.1032	0.1301
Loa Loa (eye worm)	G-protein coupled receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	TYRA-2 protein	0.002	0.0061	0.0076
Schistosoma mansoni	biogenic amine receptor	0.002	0.0061	0.006
Schistosoma mansoni	amine GPCR	0.002	0.0061	0.006
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.002	0.0061	0.0076
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.1214	0.7931	1
Schistosoma mansoni	amine GPCR	0.002	0.0061	0.006
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma brucei	macrophage infectivity potentiator, precursor, putative	0.0167	0.1032	0.1302
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.1553	0.1736
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.032	0.0403
Onchocerca volvulus		0.002	0.0061	0.0387
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.002	0.0061	0.006
Brugia malayi	AKH receptor	0.002	0.0061	0.0076
Echinococcus multilocularis	sex peptide receptor	0.002	0.0061	0.0076
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0145	0.0182
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0213	0.0231
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0167	0.1032	0.1301
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	aspartic protease BmAsp-1, identical	0.0014	0.0023	0.0029
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Echinococcus granulosus	somatostatin receptor	0.002	0.0061	0.0076
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0167	0.1032	0.5
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0167	0.1032	0.1218
Echinococcus multilocularis	dro:myosuppressin receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	ImpB/MucB/SamB family protein	0.0015	0.0031	0.0038
Loa Loa (eye worm)	FKBP5 protein	0.1214	0.7931	1
Schistosoma mansoni	immunophilin	0.1214	0.7931	0.793
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	neuropeptide receptor	0.002	0.0061	0.006
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0076	0.0096
Plasmodium vivax	SET domain protein, putative	0.0031	0.0136	0.0142
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1078	0.1077
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	histamine h1 receptor	0.002	0.0061	0.006
Plasmodium falciparum	plasmepsin IV	0.0059	0.032	0.0375
Brugia malayi	aspartic protease BmAsp-2, identical	0.0014	0.0023	0.0029
Onchocerca volvulus		0.002	0.0061	0.0387
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Brugia malayi	G protein-coupled receptor	0.002	0.0061	0.0076
Echinococcus granulosus	neuropeptides capa receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Onchocerca volvulus		0.002	0.0061	0.0387
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.032	0.0139
Echinococcus multilocularis	fk506 binding protein	0.1214	0.7931	1
Echinococcus granulosus	fmrfamide receptor	0.002	0.0061	0.0076
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Echinococcus multilocularis	g-protein coupled receptor	0.002	0.0061	0.0076
Echinococcus granulosus	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.1214	0.7931	1
Echinococcus multilocularis	dna polymerase eta	0.0015	0.0031	0.0038
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.1214	0.7931	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.032	0.0403
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.032	0.3052
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Echinococcus granulosus	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Brugia malayi	larval opioid receptor	0.002	0.0061	0.0076
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0014	0.0023	0.0029
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	G-protein coupled receptor	0.002	0.0061	0.0076
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.002	0.0061	0.006
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Onchocerca volvulus		0.002	0.0061	0.0387
Loa Loa (eye worm)	aspartyl protease 6	0.0014	0.0023	0.0029
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.032	0.032
Echinococcus granulosus	g protein coupled receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Brugia malayi	hypothetical protein	0.0014	0.0023	0.0029
Toxoplasma gondii	aspartyl protease ASP3	0.0014	0.0023	0.0155
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0213	0.0269
Trypanosoma brucei	hypothetical protein, conserved	0.0167	0.1032	0.1302
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0167	0.1032	0.1218
Schistosoma mansoni	myosin xvIII	0.002	0.0061	0.006
Echinococcus multilocularis	G protein coupled receptor 139	0.002	0.0061	0.0076
Echinococcus multilocularis	g protein coupled receptor	0.002	0.0061	0.0076
Loa Loa (eye worm)	G-protein coupled receptor	0.002	0.0061	0.0076
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.002	0.0061	0.006
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.002	0.0061	0.0076
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.1214	0.7931	1
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.002	0.0061	0.0387
Brugia malayi	RE15519p	0.002	0.0061	0.0076
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.032	0.0375
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	immunophilin	0.1047	0.683	0.6829
Brugia malayi	follicle stimulating hormone receptor	0.002	0.0061	0.0076
Brugia malayi	Dopamine receptor protein 2	0.002	0.0061	0.0076
Echinococcus multilocularis	fmrfamide receptor	0.002	0.0061	0.0076
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0076	0.0452
Echinococcus multilocularis	g protein coupled receptor	0.002	0.0061	0.0076
Brugia malayi	putative neuropeptide receptor	0.002	0.0061	0.0076
Onchocerca volvulus		0.0014	0.0023	0.0146
Onchocerca volvulus		0.0167	0.1032	0.6647
Echinococcus granulosus	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Echinococcus granulosus	g protein coupled receptor	0.002	0.0061	0.0076
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Plasmodium vivax	peptidyl-prolyl cis-trans isomerase, putative	0.0167	0.1032	0.1276
Echinococcus multilocularis	rhodopsin orphan GPCR	0.002	0.0061	0.0076
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.002	0.0061	0.0076
Echinococcus granulosus	orexin receptor type 2	0.002	0.0061	0.0076
Plasmodium falciparum	plasmepsin I	0.0059	0.032	0.0375
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0213	0.0231
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.1047	0.683	0.8612
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0844	0.549	0.6923
Schistosoma mansoni	hypothetical protein	0.002	0.0061	0.006
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.002	0.0061	0.0076
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.002	0.0061	0.006
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0167	0.1032	0.1301
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0167	0.1032	0.1301
Leishmania major	peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative	0.0167	0.1032	0.1268
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0167	0.1032	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0213	0.0269
Echinococcus multilocularis	fmrfamide receptor	0.002	0.0061	0.0076
Schistosoma mansoni	hypothetical protein	0.005	0.0262	0.0261
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0213	0.0269
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.1214	0.7931	1
Schistosoma mansoni	growth hormone secretagogue receptor	0.002	0.0061	0.006
Schistosoma mansoni	neuropeptide receptor	0.002	0.0061	0.006
Echinococcus granulosus	tm gpcr rhodopsin	0.002	0.0061	0.0076
Plasmodium falciparum	plasmepsin VI	0.0059	0.032	0.0375
Echinococcus multilocularis	FK506 binding protein 8, 38 kDa	0.0167	0.1032	0.1301
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0167	0.1032	1
Echinococcus multilocularis	serotonin receptor	0.002	0.0061	0.0076
Brugia malayi	ImpB/MucB/SamB family protein	0.0015	0.0031	0.0038
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0023	0.0023
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0015	0.0031	0.0038
Onchocerca volvulus		0.002	0.0061	0.0387
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0136	0.0135
Toxoplasma gondii	aspartyl protease	0.0014	0.0023	0.0155
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0076	0.0057
Brugia malayi	hypothetical protein	0.002	0.0061	0.0076
Trypanosoma brucei	DNA polymerase kappa, putative	0.0017	0.0045	0.0057
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.1214	0.7931	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0136	0.017
Brugia malayi	Pepsin A precursor	0.0014	0.0023	0.0029
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.1214	0.7931	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0167	0.1032	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0128	0.0161
Brugia malayi	neuropeptide F receptor	0.002	0.0061	0.0076
Schistosoma mansoni	amine GPCR	0.002	0.0061	0.006
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.002	0.0061	0.006
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.1214	0.7931	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0061	0.0076
Schistosoma mansoni	hypothetical protein	0.0167	0.1032	0.1032
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0213	0.0231
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.002	0.0061	0.0076
Echinococcus granulosus	FK506 binding protein 2	0.0167	0.1032	0.1301
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.002	0.0061	0.0076
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.1214	0.7931	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CCTD50 (ADMET)	> 100 uM	Median cell culture toxic dose was evaluated against H9 cell line	ChEMBL.	9089336
CCTD50 (ADMET)	> 100 uM	Median cell culture toxic dose was evaluated against H9 cell line	ChEMBL.	9089336
ED50 (functional)	= 2.7 uM	Antiviral activity in HIV-1 infected H9 cells	ChEMBL.	9089336
Ki (binding)	= 1.6 nM	Binding affinity against HIV-1 protease	ChEMBL.	9089336
Ki (binding)	= 1.6 nM	Binding affinity against HIV-1 protease	ChEMBL.	9089336

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: CHEMBL16399

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 16920