TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 537.689 | Formula: C30H36FN3O3S
H donors: 3 H acceptors: 4 LogP: 5.01 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Oc1ccc2c(c1)CCC(C2Cc1cccnc1)NC[C@@H]1CC[C@H](CC1)CNS(=O)(=O)c1ccccc1F
InChi: 1S/C30H36FN3O3S/c31-28-5-1-2-6-30(28)38(36,37)34-20-22-9-7-21(8-10-22)19-33-29-14-11-24-17-25(35)12-13-26(24)27(29)16-23-4-3-15-32-18-23/h1-6,12-13,15,17-18,21-22,27,29,33-35H,7-11,14,16,19-20H2/t21-,22-,27?,29?
InChiKey: TUAGFGMAXPBNAW-DWPPAMOISA-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 Y5	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.009	0.067	0.1606
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0251	0.2478	0.6271
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.009	0.067	0.0625
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0035	0.0048	0.0122
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0251	0.2478	1
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.009	0.067	0.0625
Trypanosoma cruzi	glycerol uptake protein, putative	0.009	0.067	0.1606
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0087	0.0631	0.1505
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.009	0.067	0.0625
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0251	0.2478	0.6271
Trypanosoma cruzi	glycerol uptake protein, putative	0.009	0.067	0.1606
Schistosoma mansoni	hypothetical protein	0.0042	0.0133	0.0086
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.009	0.067	0.0625
Echinococcus granulosus	presenilin	0.0087	0.0631	0.0586
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.038	0.3923	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.009	0.067	0.0625
Echinococcus granulosus	o acyltransferase membrane bound domain	0.009	0.067	0.0625
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0251	0.2478	0.2442
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.009	0.067	0.0625
Trichomonas vaginalis	CMGC family protein kinase	0.038	0.3923	1
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.009	0.067	0.0625
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0251	0.2478	0.6271
Leishmania major	peptidylprolyl isomerase-like protein	0.0251	0.2478	0.6271
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0251	0.2478	0.2442
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0251	0.2478	0.6271
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-33	0.0035	0.0048	0.0048
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.009	0.067	0.0625
Echinococcus granulosus	o acyltransferase membrane bound domain	0.009	0.067	0.0625
Leishmania major	glycerol uptake protein, putative	0.009	0.067	0.1606
Brugia malayi	MAP kinase sur-1	0.038	0.3923	1
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0087	0.0631	0.1505
Schistosoma mansoni	immunophilin	0.0251	0.2478	0.2442
Mycobacterium tuberculosis	Probable trigger factor (TF) protein Tig	0.0035	0.0048	0.5
Loa Loa (eye worm)	MBOAT family protein	0.009	0.067	0.067
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0087	0.0631	0.1505
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-30	0.0035	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.009	0.067	0.067
Loa Loa (eye worm)	hypothetical protein	0.0217	0.209	0.209
Toxoplasma gondii	peptidyl-prolyl isomerase FKBP12, putative	0.0035	0.0048	0.0122
Echinococcus multilocularis	mitogen activated protein kinase	0.038	0.3923	0.3894
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.009	0.067	0.1708
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0048	0.0048
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.009	0.067	0.0625
Echinococcus multilocularis	fk506 binding protein	0.0251	0.2478	0.2442
Leishmania major	fk506-binding protein 1-like protein	0.0251	0.2478	0.6271
Echinococcus granulosus	presenilin enhancer 2	0.0081	0.0571	0.0526
Loa Loa (eye worm)	hhat protein	0.009	0.067	0.067
Schistosoma mansoni	immunophilin	0.0217	0.209	0.2052
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13	0.0035	0.0048	0.0122
Leishmania major	glycerol uptake protein, putative	0.009	0.067	0.1606
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.009	0.067	0.1708
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.038	0.3923	0.3923
Brugia malayi	gamma-secretase subunit pen-2	0.0081	0.0571	0.1456
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0251	0.2478	1
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0035	0.0048	0.5
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0251	0.2478	0.6271
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.009	0.067	0.2561
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.009	0.067	0.0625
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0251	0.2478	0.2442
Trichomonas vaginalis	immunophilin, putative	0.0251	0.2478	0.6271
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.009	0.067	0.0625
Trichomonas vaginalis	CMGC family protein kinase	0.038	0.3923	1
Trichomonas vaginalis	Nicastrin precursor, putative	0.0042	0.0133	0.0221
Trypanosoma brucei	Aph-1 protein, putative	0.008	0.0562	0.1327
Schistosoma mansoni	serine/threonine protein kinase	0.038	0.3923	0.3894
Echinococcus multilocularis	Nicastrin	0.0042	0.0133	0.0086
Onchocerca volvulus		0.009	0.067	1
Treponema pallidum	alginate O-acetylation protein (algI)	0.009	0.067	0.2561
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.038	0.3923	1
Brugia malayi	Presenilin family protein	0.0087	0.0631	0.1608
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0251	0.2478	0.6271
Trypanosoma cruzi	glycerol uptake protein, putative	0.009	0.067	0.1606
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0087	0.0631	0.1505
Leishmania major	glycerol uptake protein, putative	0.009	0.067	0.1606
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0251	0.2478	1
Chlamydia trachomatis	peptidyl-prolyl cis-trans isomerase	0.0035	0.0048	0.5
Entamoeba histolytica	vacuolar protein sorting 26	0.009	0.067	0.2561
Leishmania major	hypothetical protein, conserved	0.009	0.067	0.1606
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0251	0.2478	0.6316
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.009	0.067	0.0625
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.009	0.067	0.067
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.009	0.067	0.0625
Trypanosoma cruzi	Aph-1 protein, putative	0.008	0.0562	0.1327
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.009	0.067	0.2561
Trichomonas vaginalis	peptidylprolyl isomerase, putative	0.0251	0.2478	0.6271
Echinococcus granulosus	o acyltransferase membrane bound domain	0.009	0.067	0.0625
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0251	0.2478	0.2442
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0251	0.2478	0.2478
Loa Loa (eye worm)	MBOAT family protein	0.009	0.067	0.067
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.009	0.067	0.0625
Schistosoma mansoni	zinc finger protein	0.009	0.067	0.0625
Echinococcus granulosus	mitogen activated protein kinase	0.038	0.3923	0.3894
Brugia malayi	MBOAT family protein	0.009	0.067	0.1708
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0087	0.0631	0.1505
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0206	0.1975	0.1936
Schistosoma mansoni	hypothetical protein	0.009	0.067	0.0625
Trichomonas vaginalis	porcupine, putative	0.009	0.067	0.1606
Brugia malayi	gamma-secretase subunit aph-1	0.0206	0.1975	0.5035
Brugia malayi	hypothetical protein	0.0042	0.0133	0.034
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.009	0.067	0.0625
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.038	0.3923	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.038	0.3923	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0251	0.2478	1
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.009	0.067	0.0625
Trichomonas vaginalis	transmembrane protein nessy, putative	0.009	0.067	0.1606
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0217	0.209	0.2052
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.038	0.3923	1
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.009	0.067	0.0625
Echinococcus multilocularis	presenilin	0.0087	0.0631	0.0586
Leishmania major	glycerol uptake protein, putative	0.009	0.067	0.1606
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-13	0.0035	0.0048	0.0048
Loa Loa (eye worm)	hypothetical protein	0.0831	0.899	0.899
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.009	0.067	0.2561
Brugia malayi	MBOAT family protein	0.009	0.067	0.1708
Trichomonas vaginalis	Nicastrin precursor, putative	0.0042	0.0133	0.0221
Mycobacterium leprae	PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG	0.0035	0.0048	0.5
Trypanosoma cruzi	GUP1, putative	0.009	0.067	0.1606
Schistosoma mansoni	subfamily A22A unassigned peptidase (A22 family)	0.0087	0.0631	0.0586
Toxoplasma gondii	hypothetical protein	0.009	0.067	0.1708
Trypanosoma brucei	protein kinase, putative	0.038	0.3923	1
Leishmania major	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	0.0087	0.0631	0.1505
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0035	0.0048	0.0122
Giardia lamblia	Kinase, CMGC MAPK	0.038	0.3923	1
Entamoeba histolytica	presenilin 1 peptidase, putative	0.0087	0.0631	0.24
Trichomonas vaginalis	conserved hypothetical protein	0.009	0.067	0.1606
Trichomonas vaginalis	conserved hypothetical protein	0.009	0.067	0.1606
Trypanosoma cruzi	GUP1, putative	0.009	0.067	0.1606
Echinococcus multilocularis	mitogen activated protein kinase 3	0.038	0.3923	0.3894
Echinococcus granulosus	gamma secretase subunit aph 1	0.0206	0.1975	0.1936
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0251	0.2478	0.6316
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0251	0.2478	1
Brugia malayi	diacylglycerol acyltransferase	0.009	0.067	0.1708
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.038	0.3923	1
Echinococcus multilocularis	presenilin enhancer 2	0.0081	0.0571	0.0526
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0251	0.2478	0.6271
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0217	0.209	0.2052
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30	0.0035	0.0048	0.0122
Loa Loa (eye worm)	gamma-secretase subunit pen-2	0.0081	0.0571	0.0571
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.009	0.067	0.2561
Echinococcus granulosus	mitogen activated protein kinase 3	0.038	0.3923	0.3894
Trichomonas vaginalis	CMGC family protein kinase	0.038	0.3923	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0251	0.2478	0.6271
Entamoeba histolytica	hypothetical protein	0.009	0.067	0.2561
Echinococcus granulosus	Nicastrin	0.0042	0.0133	0.0086
Leishmania major	glycerol uptake protein, putative	0.009	0.067	0.1606
Trichomonas vaginalis	fk506-binding protein, putative	0.0251	0.2478	0.6271
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.009	0.067	0.2561
Brugia malayi	MBOAT family protein	0.009	0.067	0.1708
Loa Loa (eye worm)	MBOAT family protein	0.009	0.067	0.067
Brugia malayi	MBOAT family protein	0.009	0.067	0.1708
Loa Loa (eye worm)	hypothetical protein	0.009	0.067	0.067
Trypanosoma brucei	glycerol uptake protein, putative	0.009	0.067	0.1606
Brugia malayi	MBOAT family protein	0.009	0.067	0.1708
Brugia malayi	hypothetical protein	0.0042	0.0133	0.034
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.038	0.3923	1
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0206	0.1975	0.1975
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.009	0.067	0.0625
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.009	0.067	0.0625
Trypanosoma cruzi	Aph-1 protein, putative	0.008	0.0562	0.1327
Loa Loa (eye worm)	FKBP5 protein	0.0251	0.2478	0.2478
Loa Loa (eye worm)	hypothetical protein	0.009	0.067	0.067
Echinococcus multilocularis	Nicastrin	0.0042	0.0133	0.0086
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0206	0.1975	0.1936
Schistosoma mansoni	immunophilin	0.0251	0.2478	0.2442
Toxoplasma gondii	peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein	0.0035	0.0048	0.0122
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.009	0.067	0.067
Trypanosoma brucei	presenilin-like aspartic peptidase, putative	0.0087	0.0631	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0133	0.0133
Entamoeba histolytica	hypothetical protein, conserved	0.009	0.067	0.2561
Trypanosoma brucei	glycerol uptake protein, putative	0.009	0.067	0.1606
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0251	0.2478	1
Loa Loa (eye worm)	hhat protein	0.009	0.067	0.067
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0251	0.2478	0.6271
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.038	0.3923	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33	0.0035	0.0048	0.0122
Brugia malayi	Hhat protein	0.009	0.067	0.1708
Wolbachia endosymbiont of Brugia malayi	FKBP-type peptidylprolyl isomerase	0.0035	0.0048	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.038	0.3923	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 nM	Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK-293 cell membranes.	ChEMBL.	10669561

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: CHEMBL3084864

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 1834469