TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 4224.64 | Formula: C191H288N52O57
H donors: 57 H acceptors: 58 LogP: -13.34 Rotable bonds: 164
Rule of 5 violations (Lipinski): 4
SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCNC(=N)N)CCCN=C(N)N)[C@H](O)C)CC(C)C)CC(C)C)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)Cc1c[nH]cn1)CCCN=C(N)N)CC(C)C)CO)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCCN=C(N)N)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)C)CC(=O)O)CCC(=O)O)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N)C
InChi: 1S/C191H288N52O57/c1-94(2)75-125(165(277)215-116(28-18-66-204-188(195)196)158(270)231-133(85-109-88-203-93-209-109)171(283)230-132(83-107-43-53-113(251)54-44-107)169(281)224-127(77-96(5)6)167(279)232-134(86-145(194)253)172(284)225-126(76-95(3)4)166(278)226-129(79-98(9)10)173(285)238-152(103(15)247)181(293)222-124(31-21-69-207-191(201)202)185(297)242-73-24-34-142(242)178(290)218-118(30-20-68-206-190(199)200)159(271)234-136(187(299)300)84-108-45-55-114(252)56-46-108)227-175(287)137(90-244)235-154(266)99(11)210-163(275)130(81-105-39-49-111(249)50-40-105)229-170(282)131(82-106-41-51-112(250)52-42-106)228-157(269)117(29-19-67-205-189(197)198)216-174(286)138(91-245)236-168(280)128(78-97(7)8)223-162(274)121(59-63-149(259)260)217-161(273)122(60-64-150(261)262)220-180(292)144-36-26-74-243(144)186(298)139(92-246)237-155(267)100(12)211-164(276)135(87-151(263)264)233-160(272)119(57-61-147(255)256)214-146(254)89-208-176(288)140-32-22-70-239(140)182(294)102(14)213-156(268)120(58-62-148(257)258)219-179(291)143-35-25-72-241(143)184(296)123(27-16-17-65-192)221-153(265)101(13)212-177(289)141-33-23-71-240(141)183(295)115(193)80-104-37-47-110(248)48-38-104/h37-56,88,93-103,115-144,152,244-252H,16-36,57-87,89-92,192-193H2,1-15H3,(H2,194,253)(H,203,209)(H,208,288)(H,210,275)(H,211,276)(H,212,289)(H,213,268)(H,214,254)(H,215,277)(H,216,286)(H,217,273)(H,218,290)(H,219,291)(H,220,292)(H,221,265)(H,222,293)(H,223,274)(H,224,281)(H,225,284)(H,226,278)(H,227,287)(H,228,269)(H,229,282)(H,230,283)(H,231,270)(H,232,279)(H,233,272)(H,234,271)(H,235,266)(H,236,280)(H,237,267)(H,238,285)(H,255,256)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H,299,300)(H4,195,196,204)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t99-,100-,101-,102-,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,152-/m0/s1
InChiKey: HLCAOWYKHUMMEE-MRHBQENESA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	neuropeptide Y receptor Y2	Starlite/ChEMBL	References
Rattus norvegicus	Neuropeptide Y receptor type 2	Starlite/ChEMBL	References
Homo sapiens	neuropeptide Y receptor Y1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus multilocularis	G protein coupled receptor 139	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus multilocularis	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Get druggable targets OG5_127863	All targets in OG5_127863
Echinococcus granulosus	neuropeptide receptor	Get druggable targets OG5_127863	All targets in OG5_127863

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	neuropeptide Y receptor Y2	381 aa	388 aa	20.4 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Neuropeptide Y receptor type 2	381 aa	342 aa	23.7 %
Onchocerca volvulus		Neuropeptide Y receptor type 2	381 aa	315 aa	23.5 %
Onchocerca volvulus		Neuropeptide Y receptor type 2	381 aa	364 aa	24.5 %
Loa Loa (eye worm)	follicle stimulating hormone receptor	Neuropeptide Y receptor type 2	381 aa	321 aa	21.8 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Neuropeptide Y receptor type 2	381 aa	329 aa	22.5 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Neuropeptide Y receptor type 2	381 aa	370 aa	20.0 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Neuropeptide Y receptor type 2	381 aa	353 aa	22.4 %
Echinococcus granulosus	neuropeptide receptor	Neuropeptide Y receptor type 2	381 aa	364 aa	22.8 %
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	Neuropeptide Y receptor type 2	381 aa	313 aa	18.9 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Neuropeptide Y receptor type 2	381 aa	371 aa	20.8 %
Echinococcus multilocularis	neuropeptide receptor fmrfamide receptor	Neuropeptide Y receptor type 2	381 aa	361 aa	23.5 %
Brugia malayi	follicle stimulating hormone receptor	neuropeptide Y receptor Y1	384 aa	345 aa	22.0 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Neuropeptide Y receptor type 2	381 aa	322 aa	25.8 %
Onchocerca volvulus		Neuropeptide Y receptor type 2	381 aa	307 aa	29.3 %
Brugia malayi	GnHR receptor homolog	Neuropeptide Y receptor type 2	381 aa	346 aa	19.9 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Neuropeptide Y receptor type 2	381 aa	323 aa	25.7 %
Onchocerca volvulus		Neuropeptide Y receptor type 2	381 aa	308 aa	30.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cathepsin L cysteine protease	0.0588	0.2925	0.2925
Entamoeba histolytica	cysteine protease, putative	0.0588	0.2925	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0588	0.2925	0.2925
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0588	0.2925	0.2199
Schistosoma mansoni	cathepsin F (C01 family)	0.0588	0.2925	0.2925
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Onchocerca volvulus		0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0405	0.0931	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0477	0.1715	0.1715
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Echinococcus multilocularis	cysteine protease	0.0588	0.2925	0.2925
Giardia lamblia	Cathepsin B precursor	0.0477	0.1715	0.5
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0588	0.2925	1
Echinococcus granulosus	neuropeptide receptor	0.0379	0.0648	0.0648
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0588	0.2925	1
Loa Loa (eye worm)	hypothetical protein	0.1238	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0588	0.2925	0.2925
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0588	0.2925	0.2925
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1238	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0477	0.1715	0.1715
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Echinococcus granulosus	cathepsin l1	0.0588	0.2925	0.2925
Schistosoma mansoni	neuropeptide receptor	0.0379	0.0648	0.0648
Brugia malayi	Cathepsin L-like precursor	0.0588	0.2925	0.2925
Loa Loa (eye worm)	ctsf protein	0.0588	0.2925	0.2199
Echinococcus multilocularis	cathepsin L cysteine protease	0.0588	0.2925	0.2925
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Echinococcus multilocularis	G protein coupled receptor 139	0.0379	0.0648	0.0648
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Onchocerca volvulus	Cathepsin L homolog	0.0588	0.2925	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0588	0.2925	0.2925
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Onchocerca volvulus		0.0588	0.2925	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1238	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0477	0.1715	0.5863
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Onchocerca volvulus		0.0588	0.2925	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0588	0.2925	0.2925
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Echinococcus granulosus	cathepsin b	0.1238	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1238	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Onchocerca volvulus	Cathepsin L homolog	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0405	0.0931	0.3182
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Brugia malayi	Cathepsin L-like precursor	0.0588	0.2925	0.2925
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Loa Loa (eye worm)	cathepsin B	0.0477	0.1715	0.0865
Giardia lamblia	Cathepsin B precursor	0.0477	0.1715	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0588	0.2925	1
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Onchocerca volvulus		0.0588	0.2925	1
Brugia malayi	Cathepsin L-like precursor	0.0588	0.2925	0.2925
Echinococcus granulosus	cathepsin l1	0.0405	0.0931	0.0931
Echinococcus multilocularis	cathepsin b	0.1238	1	1
Leishmania major	cathepsin L-like protease	0.0588	0.2925	1
Echinococcus multilocularis	cysteine protease	0.0588	0.2925	0.2925
Brugia malayi	Cathepsin L-like precursor	0.0405	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Brugia malayi	Cathepsin L-like precursor	0.0588	0.2925	0.2925
Loa Loa (eye worm)	fibroinase	0.0588	0.2925	0.2199
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0477	0.1715	0.5863
Loa Loa (eye worm)	cysteine protease	0.0588	0.2925	0.2199
Giardia lamblia	Cathepsin B precursor	0.0477	0.1715	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Plasmodium vivax	vivapain-2	0.0588	0.2925	1
Plasmodium vivax	vivapain-2	0.0588	0.2925	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0588	0.2925	0.2925
Entamoeba histolytica	cysteine proteinase, putative	0.0405	0.0931	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0588	0.2925	0.2199
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0588	0.2925	0.2199
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0588	0.2925	1
Onchocerca volvulus		0.0588	0.2925	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0405	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Brugia malayi	Cathepsin L-like precursor	0.0588	0.2925	0.2925
Onchocerca volvulus		0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Brugia malayi	cathepsin L-like precursor	0.0405	0.0931	0.0931
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0405	0.0931	0.0931
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0588	0.2925	0.2925
Onchocerca volvulus		0.0588	0.2925	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0588	0.2925	0.2925
Trypanosoma cruzi	cruzipain precursor, putative	0.0588	0.2925	0.2925
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0588	0.2925	1
Brugia malayi	Papain family cysteine protease containing protein	0.0588	0.2925	0.2925
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1238	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0405	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Toxoplasma gondii	cathepsin CPL	0.0588	0.2925	1
Leishmania major	cysteine peptidase A (CPA)	0.0588	0.2925	1
Echinococcus multilocularis	neuropeptide receptor	0.0379	0.0648	0.0648
Echinococcus granulosus	cathepsin b	0.1238	1	1
Brugia malayi	Cathepsin L-like precursor	0.0405	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1238	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0588	0.2925	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0588	0.2925	0.2925
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0588	0.2925	1
Echinococcus multilocularis	cathepsin b	0.1238	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Entamoeba histolytica	cysteine proteinase, putative	0.0588	0.2925	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0588	0.2925	1
Onchocerca volvulus	Cathepsin F homolog	0.0588	0.2925	1
Brugia malayi	Cathepsin L-like precursor	0.0588	0.2925	0.2925

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.69 nM	Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line	ChEMBL.	10978189
IC50 (binding)	= 2.69 nM	Affinity against Neuropeptide Y receptor Y1 in SK-N-MC cell line	ChEMBL.	10978189
IC50 (binding)	= 54 nM	Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.	ChEMBL.	10978189
IC50 (binding)	= 54 nM	Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.	ChEMBL.	10978189
IC50 (binding)	= 261 nM	Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line	ChEMBL.	10978189
IC50 (binding)	= 261 nM	Affinity against Neuropeptide Y receptor Y2 in SK-N-BE2 cell line	ChEMBL.	10978189

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: CHEMBL438411

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 402277