TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 992.212 | Formula: C45H69N9O12S2
H donors: 10 H acceptors: 12 LogP: -1.75 Rotable bonds: 16
Rule of 5 violations (Lipinski): 4
SMILES: NCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC2(CCCCC2)CC(=O)N(C)[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)[C@H](O)C)[C@H](CC)C
InChi: 1S/C45H69N9O12S2/c1-5-25(2)36-41(62)52-37(26(3)55)42(63)49-30(22-34(47)57)38(59)50-31(43(64)54-20-10-12-32(54)39(60)48-29(44(65)66)11-9-19-46)24-67-68-45(17-7-6-8-18-45)23-35(58)53(4)33(40(61)51-36)21-27-13-15-28(56)16-14-27/h13-16,25-26,29-33,36-37,55-56H,5-12,17-24,46H2,1-4H3,(H2,47,57)(H,48,60)(H,49,63)(H,50,59)(H,51,61)(H,52,62)(H,65,66)/t25-,26+,29-,30-,31+,32-,33-,36-,37-/m0/s1
InChiKey: XYAQUABLEDHOGT-SBVBAWPFSA-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
Rattus norvegicus	Vasopressin V1a receptor	Starlite/ChEMBL	References
Rattus norvegicus	Oxytocin receptor	Starlite/ChEMBL	References
Rattus norvegicus	Vasopressin V2 receptor	Starlite/ChEMBL	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
Echinococcus multilocularis	allatostatin A receptor	Oxytocin receptor	388 aa	311 aa	21.9 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Vasopressin V2 receptor	371 aa	357 aa	21.6 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Oxytocin receptor	388 aa	327 aa	19.3 %
Echinococcus granulosus	orexin receptor type 2	Oxytocin receptor	388 aa	338 aa	24.3 %
Echinococcus multilocularis	orexin receptor type 2	Oxytocin receptor	388 aa	332 aa	23.2 %
Onchocerca volvulus		Vasopressin V1a receptor	424 aa	347 aa	21.9 %
Loa Loa (eye worm)	hypothetical protein	Vasopressin V1a receptor	424 aa	382 aa	22.8 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	315 aa	22.5 %
Echinococcus multilocularis	neuropeptide receptor	Oxytocin receptor	388 aa	324 aa	21.6 %
Echinococcus multilocularis	rhodopsin orphan GPCR	Vasopressin V1a receptor	424 aa	370 aa	21.9 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Vasopressin V2 receptor	371 aa	382 aa	22.5 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Oxytocin receptor	388 aa	323 aa	21.7 %
Echinococcus granulosus	neuropeptide receptor	Oxytocin receptor	388 aa	324 aa	21.9 %
Onchocerca volvulus		Vasopressin V2 receptor	371 aa	331 aa	21.4 %
Onchocerca volvulus		Vasopressin V1a receptor	424 aa	378 aa	21.4 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Vasopressin V1a receptor	424 aa	400 aa	21.8 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	310 aa	20.3 %
Echinococcus multilocularis	neuropeptides capa receptor	Vasopressin V1a receptor	424 aa	462 aa	19.5 %
Echinococcus granulosus	allatostatin A receptor	Oxytocin receptor	388 aa	313 aa	23.6 %
Onchocerca volvulus	Phospholipase d-related homolog	Oxytocin receptor	388 aa	330 aa	20.0 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Oxytocin receptor	388 aa	349 aa	22.9 %
Onchocerca volvulus		Oxytocin receptor	388 aa	327 aa	23.9 %
Schistosoma mansoni	adenoreceptor	Vasopressin V2 receptor	371 aa	317 aa	26.2 %
Brugia malayi	GnHR receptor homolog	Vasopressin V2 receptor	371 aa	304 aa	22.4 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Vasopressin V2 receptor	371 aa	314 aa	21.3 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Oxytocin receptor	388 aa	346 aa	24.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0607
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0069	0.0067	0.0044
Echinococcus granulosus	Sterile alpha motif type	0.0065	0.0024	0.0025
Plasmodium falciparum	cysteine repeat modular protein 4	0.0181	0.1167	0.4501
Echinococcus granulosus	roundabout 2	0.0069	0.0067	0.007
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.012	0.0568	0.0605
Schistosoma mansoni	hypothetical protein	0.012	0.0568	0.0607
Onchocerca volvulus	Tyrosine kinase homolog	0.0681	0.6097	0.8091
Onchocerca volvulus		0.0419	0.3514	0.4651
Loa Loa (eye worm)	trypsin family protein	0.012	0.0568	0.0546
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0742	0.6698	0.741
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Onchocerca volvulus		0.012	0.0568	0.0726
Echinococcus multilocularis	neuroglian	0.0069	0.0067	0.007
Echinococcus granulosus	Mastin	0.012	0.0568	0.0595
Echinococcus granulosus	enteropeptidase	0.012	0.0568	0.0595
Brugia malayi	Trypsin family protein	0.012	0.0568	0.0605
Loa Loa (eye worm)	Notch2	0.0238	0.1731	0.1711
Giardia lamblia	High cysteine protein	0.0238	0.1731	1
Brugia malayi	Muscle positioning protein 4	0.0238	0.1731	0.1896
Echinococcus multilocularis	ephrin type A receptor 4 A	0.1031	0.955	1
Echinococcus multilocularis	pdz domain containing protein	0.0066	0.0038	0.004
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.012	0.0568	0.0595
Echinococcus granulosus	laminin	0.0624	0.5536	0.5797
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0183	0.1186	0.1242
Schistosoma mansoni	nicotinate phosphoribosyltransferase	0.0149	0.0858	0.0916
Onchocerca volvulus	Arrow homolog	0.0624	0.5536	0.7344
Schistosoma mansoni	cell adhesion molecule	0.0069	0.0067	0.0072
Echinococcus multilocularis	polyhomeotic protein 2	0.0065	0.0024	0.0025
Entamoeba histolytica	hypothetical protein, conserved	0.0181	0.1167	1
Echinococcus multilocularis	histone acetyltransferase myst3	0.0065	0.0024	0.0025
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0251	0.1855	0.1943
Toxoplasma gondii	EGF family domain-containing protein	0.0238	0.1731	0.1291
Loa Loa (eye worm)	hypothetical protein	0.012	0.0568	0.0546
Brugia malayi	hypothetical protein	0.0096	0.0327	0.0336
Echinococcus granulosus	neurogenic locus notch protein 4	0.0238	0.1731	0.1813
Onchocerca volvulus		0.012	0.0568	0.0726
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0251	0.1855	0.1943
Brugia malayi	EGF-like domain containing protein	0.0238	0.1731	0.1896
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus multilocularis	liprin alpha 2	0.0065	0.0024	0.0025
Plasmodium falciparum	cysteine repeat modular protein 2	0.0181	0.1167	0.4501
Loa Loa (eye worm)	hypothetical protein	0.012	0.0568	0.0546
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Schistosoma mansoni	notch	0.0238	0.1731	0.1847
Schistosoma mansoni	cell adhesion molecule	0.0113	0.0498	0.0531
Plasmodium falciparum	cysteine repeat modular protein 1	0.0219	0.1545	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus granulosus	twitchin	0.0071	0.0082	0.0086
Loa Loa (eye worm)	hypothetical protein	0.0624	0.5536	0.5525
Echinococcus granulosus	liprin alpha 2	0.0065	0.0024	0.0025
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0069	0.0067	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Schistosoma mansoni	notch	0.0238	0.1731	0.1847
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0075	0.0119	0.0125
Plasmodium vivax	hypothetical protein, conserved	0.0181	0.1167	0.706
Brugia malayi	EGF-like domain containing protein	0.0238	0.1731	0.1896
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Schistosoma mansoni	egf-like domain protein	0.0624	0.5536	0.5906
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus multilocularis	Sterile alpha motif type	0.0065	0.0024	0.0025
Brugia malayi	GCC2 and GCC3 family protein	0.0181	0.1167	0.127
Schistosoma mansoni	nicotinate phosphoribosyltransferase related pre-B cell enhancing factor	0.0806	0.7333	0.7824
Echinococcus multilocularis	protein jagged 1	0.0238	0.1731	0.1813
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0069	0.0067	0.007
Trypanosoma cruzi	nicotinate phosphoribosyltransferase, putative	0.0149	0.0858	1
Trichomonas vaginalis	nicotinate phosphoribosyltransferase, putative	0.0149	0.0858	1
Echinococcus granulosus	histone acetyltransferase myst3	0.0065	0.0024	0.0025
Brugia malayi	Calcium binding EGF domain containing protein	0.0624	0.5536	0.612
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0595
Loa Loa (eye worm)	hypothetical protein	0.0624	0.5536	0.5525
Schistosoma mansoni	notch	0.0238	0.1731	0.1847
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0238	0.1731	0.1847
Loa Loa (eye worm)	hypothetical protein	0.012	0.0568	0.0546
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0607
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus multilocularis	protein jagged 2	0.0238	0.1731	0.1813
Loa Loa (eye worm)	hypothetical protein	0.012	0.0568	0.0546
Schistosoma mansoni	cell polarity protein	0.0238	0.1731	0.1847
Echinococcus granulosus	sphingomyelin synthase protein 1	0.0065	0.0024	0.0025
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0069	0.0067	0.007
Onchocerca volvulus		0.0238	0.1731	0.2275
Brugia malayi	Delta serrate ligand family protein	0.0238	0.1731	0.1896
Mycobacterium tuberculosis	Nicotinic acid phosphoribosyltransferase PncB2	0.0149	0.0858	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Echinococcus granulosus	polyhomeotic protein 2	0.0065	0.0024	0.0025
Schistosoma mansoni	sex comb on midleg homolog	0.0065	0.0024	0.0025
Echinococcus granulosus	neurogenic locus notch protein	0.0238	0.1731	0.1813
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Brugia malayi	EGF-like domain containing protein	0.0238	0.1731	0.1896
Onchocerca volvulus	Neurogenic locus notch homolog	0.0238	0.1731	0.2275
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Schistosoma mansoni	sex comb on midleg homolog	0.0065	0.0024	0.0025
Echinococcus multilocularis	polycomb protein SCMH1	0.0065	0.0024	0.0025
Onchocerca volvulus		0.0826	0.7529	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0253	0.023
Entamoeba histolytica	hypothetical protein	0.0181	0.1167	1
Echinococcus granulosus	transmembrane protease serine 3	0.012	0.0568	0.0595
Echinococcus granulosus	fibropellin Ia	0.0238	0.1731	0.1813
Schistosoma mansoni	hypothetical protein	0.0238	0.1731	0.1847
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0742	0.6698	0.669
Schistosoma mansoni	nephrin	0.0109	0.0461	0.0491
Schistosoma mansoni	Protein aveugle	0.0065	0.0024	0.0025
Echinococcus multilocularis	neuroglian	0.0071	0.0082	0.0086
Schistosoma mansoni	hypothetical protein	0.0238	0.1731	0.1847
Brugia malayi	hypothetical protein	0.012	0.0568	0.0605
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0096	0.0327	0.0336
Echinococcus granulosus	raf serine:threonine protein kinase	0.1013	0.9373	0.9814
Schistosoma mansoni	spingomyelin synthetase-related	0.0065	0.0024	0.0025
Echinococcus multilocularis	Tolloid protein 1	0.0624	0.5536	0.5797
Schistosoma mansoni	DNAj-like protein	0.0065	0.0024	0.0025
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0069	0.0067	0.007
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus multilocularis	neurogenic locus notch protein	0.0238	0.1731	0.1813
Onchocerca volvulus		0.012	0.0568	0.0726
Schistosoma mansoni	septate junction protein	0.0238	0.1731	0.1847
Brugia malayi	Calcium binding EGF domain containing protein	0.0238	0.1731	0.1896
Echinococcus granulosus	glycoprotein Antigen 5	0.012	0.0568	0.0595
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Echinococcus multilocularis	notch	0.0238	0.1731	0.1813
Brugia malayi	Raf kinase	0.0978	0.9031	1
Giardia lamblia	Hypothetical protein	0.0181	0.1167	0.6697
Schistosoma mansoni	tyrosine kinase	0.0241	0.1759	0.1877
Brugia malayi	Cadherin domain containing protein	0.0238	0.1731	0.1896
Brugia malayi	EGF-like domain containing protein	0.0238	0.1731	0.1896
Schistosoma mansoni	lip-related protein (liprin) alpha	0.0065	0.0024	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0419	0.3514	0.3499
Loa Loa (eye worm)	pre-B cell enhancing factor	0.0806	0.7333	0.7327
Echinococcus multilocularis	Mastin	0.012	0.0568	0.0595
Echinococcus multilocularis	neurogenic locus protein delta	0.0238	0.1731	0.1813
Loa Loa (eye worm)	hypothetical protein	0.012	0.0568	0.0546
Echinococcus multilocularis	laminin	0.0624	0.5536	0.5797
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Brugia malayi	Trypsin family protein	0.012	0.0568	0.0605
Brugia malayi	GCC2 and GCC3 family protein	0.0181	0.1167	0.127
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0253	0.023
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0067	0.0044
Schistosoma mansoni	hypothetical protein	0.0238	0.1731	0.1847
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0624	0.5536	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Onchocerca volvulus		0.012	0.0568	0.0726
Loa Loa (eye worm)	notch protein	0.0238	0.1731	0.1711
Brugia malayi	Fibronectin type III domain containing protein	0.0096	0.0327	0.0336
Echinococcus granulosus	Tolloid protein 1	0.0624	0.5536	0.5797
Mycobacterium tuberculosis	Nicotinic acid phosphoribosyltransferase PncB1	0.0149	0.0858	0.5
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0069	0.0067	0.007
Schistosoma mansoni	hypothetical protein	0.0181	0.1167	0.1245
Schistosoma mansoni	Protein aveugle	0.0065	0.0024	0.0025
Echinococcus granulosus	sterile alpha and tir motif containing protein	0.0065	0.0024	0.0025
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0219	0.1545	1
Echinococcus granulosus	protein jagged 1	0.0238	0.1731	0.1813
Echinococcus multilocularis	enteropeptidase	0.012	0.0568	0.0595
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus multilocularis	roundabout 2	0.0126	0.0631	0.0661
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.012	0.0568	0.0595
Brugia malayi	Cadherin domain containing protein	0.0238	0.1731	0.1896
Loa Loa (eye worm)	hypothetical protein	0.0419	0.3514	0.3499
Echinococcus granulosus	neuroglian	0.0069	0.0067	0.007
Schistosoma mansoni	hypothetical protein	0.0238	0.1731	0.1847
Plasmodium falciparum	conserved protein, unknown function	0.0181	0.1167	0.4501
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Loa Loa (eye worm)	raf kinase	0.0989	0.9135	0.9133
Schistosoma mansoni	nephrin	0.0069	0.0067	0.0072
Echinococcus granulosus	endonuclease reverse transcriptase	0.0181	0.1167	0.1222
Echinococcus multilocularis	transmembrane protease serine 3	0.012	0.0568	0.0595
Brugia malayi	Pre-B cell enhancing factor precursor	0.0806	0.7333	0.8115
Echinococcus multilocularis	sterile alpha and tir motif containing protein	0.0065	0.0024	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0119	0.0095
Brugia malayi	EGF-like domain containing protein	0.0238	0.1731	0.1896
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.012	0.0568	0.0595
Echinococcus granulosus	slit 2 protein	0.0238	0.1731	0.1813
Echinococcus multilocularis	polyhomeotic proximal chromatin protein	0.0065	0.0024	0.0025
Toxoplasma gondii	kringle domain-containing protein	0.0219	0.1545	0.0864
Echinococcus granulosus	notch	0.0238	0.1731	0.1813
Loa Loa (eye worm)	hypothetical protein	0.0624	0.5536	0.5525
Echinococcus granulosus	protein jagged 2	0.0238	0.1731	0.1813
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Onchocerca volvulus		0.0238	0.1731	0.2275
Schistosoma mansoni	notch	0.0238	0.1731	0.1847
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0624	0.5536	0.5525
Echinococcus multilocularis	nicotinamide phosphoribosyltransferase	0.0806	0.7333	0.7678
Onchocerca volvulus		0.0181	0.1167	0.1523
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0624	0.5536	0.5525
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0327	0.0304
Brugia malayi	Calcium binding EGF domain containing protein	0.0238	0.1731	0.1896
Onchocerca volvulus		0.0643	0.5725	0.7596
Echinococcus granulosus	polycomb protein SCMH1	0.0065	0.0024	0.0025
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0624	0.5536	1
Brugia malayi	Trypsin family protein	0.012	0.0568	0.0605
Echinococcus granulosus	protein jagged 2	0.0238	0.1731	0.1813
Brugia malayi	Trypsin family protein	0.012	0.0568	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0327	0.0304
Echinococcus multilocularis	Sterile alpha motif SAM	0.0065	0.0024	0.0025
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0238	0.1731	0.2275
Plasmodium vivax	cysteine repeat modular protein 3, putative	0.0181	0.1167	0.706
Echinococcus multilocularis	fibrillin 1	0.0624	0.5536	0.5797
Echinococcus multilocularis	neurogenic locus notch protein	0.0238	0.1731	0.1813
Loa Loa (eye worm)	hypothetical protein	0.0419	0.3514	0.3499
Entamoeba histolytica	hypothetical protein	0.0181	0.1167	1
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0238	0.1731	0.1813
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0069	0.0067	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus granulosus	neurogenic locus notch protein	0.0238	0.1731	0.1813
Echinococcus multilocularis	sphingomyelin synthase protein 1	0.0065	0.0024	0.0025
Trypanosoma brucei	nicotinate phosphoribosyltransferase, putative	0.0149	0.0858	1
Echinococcus multilocularis	endonuclease reverse transcriptase	0.0181	0.1167	0.1222
Brugia malayi	Fibulin-1 precursor	0.0624	0.5536	0.612
Schistosoma mansoni	hypothetical protein	0.0238	0.1731	0.1847
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0069	0.0067	0.0048
Brugia malayi	Tyrosine-protein kinase abl-1	0.0134	0.0704	0.0756
Brugia malayi	ephrin receptor 1 precursor	0.0413	0.346	0.3815
Schistosoma mansoni	hypothetical protein	0.012	0.0568	0.0607
Onchocerca volvulus		0.0238	0.1731	0.2275
Brugia malayi	Tyrosine-protein kinase abl-1	0.0126	0.0629	0.0672
Echinococcus multilocularis	neural cadherin	0.0238	0.1731	0.1813
Loa Loa (eye worm)	hypothetical protein	0.012	0.0568	0.0546
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Loa Loa (eye worm)	hypothetical protein	0.0181	0.1167	0.1146
Echinococcus multilocularis	raf serine:threonine protein kinase	0.1013	0.9373	0.9814
Loa Loa (eye worm)	hypothetical protein	0.0624	0.5536	0.5525
Onchocerca volvulus	Slit protein homolog	0.0238	0.1731	0.2275
Schistosoma mansoni	laminin gamma-3 chain	0.0238	0.1731	0.1847
Onchocerca volvulus		0.012	0.0568	0.0726
Echinococcus multilocularis	roundabout 2	0.0069	0.0067	0.007
Echinococcus multilocularis	slit 2 protein	0.0238	0.1731	0.1813
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Loa Loa (eye worm)	TK/ROR protein kinase	0.0076	0.0133	0.0109
Echinococcus granulosus	neuroglian	0.0071	0.0082	0.0086
Loa Loa (eye worm)	TK/ABL protein kinase	0.0251	0.1855	0.1836
Schistosoma mansoni	hypothetical protein	0.0238	0.1731	0.1847
Onchocerca volvulus		0.0238	0.1731	0.2275
Schistosoma mansoni	neuroglian	0.0069	0.0067	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Brugia malayi	EGF-like domain containing protein	0.0238	0.1731	0.1896
Echinococcus granulosus	neural cadherin	0.0238	0.1731	0.1813
Brugia malayi	notch-like transmembrane receptor	0.0238	0.1731	0.1896
Schistosoma mansoni	serine/threonine protein kinase	0.1013	0.9373	1
Brugia malayi	EGF-like domain containing protein	0.0238	0.1731	0.1896
Echinococcus granulosus	delta-like protein 1	0.0238	0.1731	0.1813
Echinococcus multilocularis	fibropellin Ia	0.0238	0.1731	0.1813
Schistosoma mansoni	slit	0.0238	0.1731	0.1847
Mycobacterium ulcerans	hypothetical protein	0.012	0.0568	0.5
Schistosoma mansoni	notch	0.0238	0.1731	0.1847
Brugia malayi	GCC2 and GCC3 family protein	0.0181	0.1167	0.127
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0607
Plasmodium falciparum	cysteine repeat modular protein 3	0.0181	0.1167	0.4501
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0183	0.1186	0.1242
Onchocerca volvulus	Putative cubilin	0.0238	0.1731	0.2275
Loa Loa (eye worm)	hypothetical protein	0.0428	0.3601	0.3586
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0238	0.1731	0.1813
Loa Loa (eye worm)	hypothetical protein	0.0719	0.6479	0.647
Schistosoma mansoni	hypothetical protein	0.0065	0.0024	0.0025
Brugia malayi	GCC2 and GCC3 family protein	0.0419	0.3514	0.3875
Giardia lamblia	CEGP1 protein	0.0181	0.1167	0.6697
Schistosoma mansoni	ephrin receptor	0.085	0.7767	0.8287
Schistosoma mansoni	lar interacting protein (lip)-related protein	0.0065	0.0024	0.0025
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0607
Entamoeba histolytica	protein kinase, putative	0.0181	0.1167	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0238	0.1731	0.1896
Echinococcus granulosus	protein jagged 1	0.0238	0.1731	0.1813
Entamoeba histolytica	cysteine-rich surface protein, putative	0.0181	0.1167	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Schistosoma mansoni	notch	0.0238	0.1731	0.1847
Schistosoma mansoni	hypothetical protein	0.0238	0.1731	0.1847
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0126	0.0629	0.0658
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0069	0.0067	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0826	0.7529	0.7524
Schistosoma mansoni	nicotinate phosphoribosyltransferase related pre-B cell enhancing factor	0.0149	0.0858	0.0916
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0069	0.0067	0.0048
Echinococcus granulosus	contactin	0.0069	0.0067	0.007
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0624	0.5536	0.5906
Echinococcus granulosus	ephrin type A receptor 4 A	0.1031	0.955	1
Schistosoma mansoni	phd finger protein	0.0065	0.0024	0.0025
Plasmodium vivax	hypothetical protein, conserved	0.0181	0.1167	0.706
Echinococcus granulosus	nicotinamide phosphoribosyltransferase	0.0806	0.7333	0.7678
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0607
Schistosoma mansoni	cell adhesion molecule	0.0069	0.0067	0.0072
Echinococcus multilocularis	liprin alpha 2	0.0065	0.0024	0.0025
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0607
Treponema pallidum	nicotinate phosphoribosyltransferase	0.0149	0.0858	0.5
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0583	0.5129	0.5118
Brugia malayi	Trypsin-like protease protein 5	0.012	0.0568	0.0605
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.012	0.0568	0.0607
Brugia malayi	Calcium binding EGF domain containing protein	0.0238	0.1731	0.1896
Schistosoma mansoni	hypothetical protein	0.0065	0.0024	0.0025
Schistosoma mansoni	tyrosine kinase	0.0173	0.1092	0.1166
Echinococcus granulosus	Sterile alpha motif SAM	0.0065	0.0024	0.0025
Loa Loa (eye worm)	hypothetical protein	0.012	0.0568	0.0546
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0624	0.5536	0.5525
Echinococcus granulosus	polyhomeotic proximal chromatin protein	0.0065	0.0024	0.0025
Echinococcus granulosus	liprin alpha 2	0.0065	0.0024	0.0025
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0568	0.0607
Echinococcus granulosus	roundabout 2	0.0069	0.0067	0.007
Echinococcus multilocularis	roundabout 2	0.0069	0.0067	0.007
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0439	0.0416
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Onchocerca volvulus		0.012	0.0568	0.0726
Echinococcus multilocularis	glycoprotein Antigen 5	0.012	0.0568	0.0595
Echinococcus granulosus	roundabout 2	0.0126	0.0631	0.0661
Plasmodium vivax	cysteine repeat modular protein 2, putative	0.0181	0.1167	0.706
Schistosoma mansoni	cercarial elastase (S01 family)	0.012	0.0568	0.0607
Echinococcus granulosus	pdz domain containing protein	0.0066	0.0038	0.004
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0069	0.0067	0.007
Leishmania major	nicotinate phosphoribosyltransferase, putative	0.0149	0.0858	0.5
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1731	0.1711
Echinococcus multilocularis	neurogenic locus protein delta	0.0238	0.1731	0.1813
Echinococcus granulosus	neurogenic locus protein delta	0.0238	0.1731	0.1813
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0624	0.5536	0.612
Echinococcus multilocularis	protein jagged 1	0.0238	0.1731	0.1813
Schistosoma mansoni	polyhomeotic	0.0065	0.0024	0.0025

Activities

Activity type	Activity value	Assay description	Source	Reference
ED (binding)	= 17.3 nM kg-1	Anti-vasopressor activity at V1a receptor	ChEMBL.	7752199
ED (functional)	= U mg-1	Antidiuretic activity at V2 receptor; Antagonist	ChEMBL.	7752199
Kd (binding)	= 5.4	Antidiuretic activity at V2 receptor	ChEMBL.	7752199
Kd (binding)	= 6.56	Anti-vasopressor activity at V1a receptor	ChEMBL.	7752199
Kd (binding)	= 7.6	In vitro anti-oxytocic activity of the compound was determined with 0.5 mM Mg2+.	ChEMBL.	7752199
Kd (binding)	= 7.73	In vitro anti-oxytocic activity of the compound was determined with out Mg2+.	ChEMBL.	7752199

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

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External resources for this compound

ChEMBL: CHEMBL3349467

Bibliographic References

No literature references available for this target.

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Detailed information for compound 938044