TDR Targets

Basic information

Technical information

TDR Targets ID: 74194
Name: propan-2-yl N-[3-chloro-5-[[[6-[2-(5-ethyl-4- methyl-1,3-thiazol-2-yl)ethyl]-4-(oxan-4-ylox y)pyridin-2-yl]amino]methyl]phenyl]carbamate
MW: 573.146 | Formula: C29H37ClN4O4S
H donors: 2 H acceptors: 3 LogP: 6.6 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCc1sc(nc1C)CCc1nc(NCc2cc(Cl)cc(c2)NC(=O)OC(C)C)cc(c1)OC1CCOCC1
InChi: 1S/C29H37ClN4O4S/c1-5-26-19(4)32-28(39-26)7-6-22-15-25(38-24-8-10-36-11-9-24)16-27(33-22)31-17-20-12-21(30)14-23(13-20)34-29(35)37-18(2)3/h12-16,18,24H,5-11,17H2,1-4H3,(H,31,33)(H,34,35)
InChiKey: FOFPUTCEGYWXSQ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

isopropyl N-[3-chloro-5-[[[6-[2-(5-ethyl-4-methyl-thiazol-2-yl)ethyl]-4-tetrahydropyran-4-yloxy-2-pyridyl]amino]methyl]phenyl]carbamate
N-[3-chloro-5-[[[6-[2-(5-ethyl-4-methyl-2-thiazolyl)ethyl]-4-(4-tetrahydropyranyloxy)-2-pyridyl]amino]methyl]phenyl]carbamic acid isopropyl ester
N-[3-chloro-5-[[[6-[2-(5-ethyl-4-methyl-thiazol-2-yl)ethyl]-4-tetrahydropyran-4-yloxy-2-pyridyl]amino]methyl]phenyl]carbamic acid isopropyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	neuropeptide Y receptor Y1	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
Brugia malayi	follicle stimulating hormone receptor	neuropeptide Y receptor Y1	384 aa	345 aa	22.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0216	0.1155
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0285	0.1534
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0041	0.0201
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0356	0.2766	0.3672
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0015	0.0041	0.0294
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0015	0.0041	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0151	0.113	0.6158
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0733	0.5838
Echinococcus multilocularis	enteropeptidase	0.0015	0.0041	0.0201
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0216	1
Onchocerca volvulus		0.0015	0.0041	0.0332
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0015	0.0041	0.0294
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0216	0.0175
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0285	0.1534
Loa Loa (eye worm)	TK/ROR protein kinase	0.0017	0.0064	0.0324
Mycobacterium ulcerans	lipase LipD	0.0036	0.0216	0.0175
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0216	1
Onchocerca volvulus		0.0015	0.0041	0.0332
Brugia malayi	beta-lactamase family protein	0.0036	0.0216	0.1155
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0216	1
Brugia malayi	Trypsin family protein	0.0015	0.0041	0.0201
Brugia malayi	Trypsin family protein	0.0015	0.0041	0.0201
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0216	0.1155
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0216	0.0175
Echinococcus multilocularis	transmembrane protease serine 3	0.0015	0.0041	0.0201
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0015	0.0041	0.0294
Brugia malayi	beta-lactamase	0.0036	0.0216	0.1155
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0216	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0239	0.1833	1
Toxoplasma gondii	ABC1 family protein	0.0036	0.0216	0.0562
Echinococcus granulosus	enteropeptidase	0.0015	0.0041	0.0201
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0285	0.1534
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0101	0.0733	0.5838
Schistosoma mansoni	hypothetical protein	0.0049	0.0314	0.2482
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0041	0.0201
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0314	0.1695
Onchocerca volvulus		0.0036	0.0216	0.1912
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1109	0.6044
Echinococcus granulosus	survival motor neuron protein 1	0.0239	0.1833	1
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1262	1	1
Onchocerca volvulus		0.0015	0.0041	0.0332
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0015	0.0041	0.0294
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0015	0.0041	0.0294
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Schistosoma mansoni	hypothetical protein	0.0017	0.0064	0.0475
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0015	0.0041	0.0201
Onchocerca volvulus		0.0087	0.0618	0.5549
Echinococcus granulosus	tissue type plasminogen activator	0.0017	0.0064	0.0324
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0285	0.1534
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0041	0.0201
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0064	0.0324
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0733	0.3987
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0216	0.1155
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Onchocerca volvulus		0.0148	0.1109	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0553	0.4342	0.4318
Onchocerca volvulus		0.0017	0.0064	0.0536
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0216	0.1692
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0216	0.1155
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0216	0.0175
Schistosoma mansoni	hypothetical protein	0.0015	0.0041	0.0294
Loa Loa (eye worm)	trypsin family protein	0.0015	0.0041	0.0201
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1262	1	0.5
Echinococcus multilocularis	muscleblind protein	0.0151	0.113	0.6158
Echinococcus multilocularis	muscleblind protein 1	0.0151	0.113	0.6158
Schistosoma mansoni	hypothetical protein	0.0166	0.1253	1
Brugia malayi	hypothetical protein	0.0239	0.1833	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0015	0.0041	0.0201
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0015	0.0041	0.0201
Schistosoma mansoni	hypothetical protein	0.0015	0.0041	0.0294
Brugia malayi	hypothetical protein	0.0015	0.0041	0.0201
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0285	0.2247
Echinococcus granulosus	geminin	0.0166	0.1253	0.683
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0216	0.1155
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0285	0.1534
Plasmodium falciparum	cysteine repeat modular protein 1	0.0017	0.0064	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Onchocerca volvulus		0.0036	0.0216	0.1912
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0216	1
Echinococcus granulosus	muscleblind protein	0.0151	0.113	0.6158
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0015	0.0041	0.0294
Brugia malayi	Protein kinase domain containing protein	0.0017	0.0064	0.0324
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0015	0.0041	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0151	0.113	0.6158
Brugia malayi	Kringle domain containing protein	0.0017	0.0064	0.0324
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.1781	0.2253
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0356	0.2766	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0216	0.1155
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0216	0.1692
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0314	0.2482
Brugia malayi	Trypsin family protein	0.0015	0.0041	0.0201
Brugia malayi	Muscleblind-like protein	0.0151	0.113	0.6158
Brugia malayi	Trypsin-like protease protein 5	0.0015	0.0041	0.0201
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.1262	1	0.5
Echinococcus multilocularis	glycoprotein Antigen 5	0.0015	0.0041	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0216	0.1155
Mycobacterium tuberculosis	Probable oxidoreductase	0.0553	0.4342	0.5942
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0216	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0216	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0216	0.1155
Echinococcus granulosus	glycoprotein Antigen 5	0.0015	0.0041	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0239	0.1833	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Brugia malayi	Trypsin family protein	0.0101	0.0733	0.3987
Echinococcus granulosus	Mastin	0.0015	0.0041	0.0201
Onchocerca volvulus		0.0015	0.0041	0.0332
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0216	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0216	0.1155
Mycobacterium leprae	PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA	0.0906	0.716	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0216	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0733	0.3987
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0285	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0041	0.0201
Echinococcus multilocularis	tissue type plasminogen activator	0.0017	0.0064	0.0324
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Trichomonas vaginalis	esterase, putative	0.0036	0.0216	1
Echinococcus multilocularis	Mastin	0.0015	0.0041	0.0201
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0285	0.2247
Echinococcus multilocularis	geminin	0.0166	0.1253	0.683
Mycobacterium tuberculosis	Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA	0.0906	0.716	1
Onchocerca volvulus		0.0049	0.0314	0.2804
Onchocerca volvulus		0.0036	0.0216	0.1912
Brugia malayi	hypothetical protein	0.0148	0.1109	0.6044
Onchocerca volvulus		0.0101	0.0733	0.6597
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0216	0.1155
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0041	0.0201
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0216	0.0175
Schistosoma mansoni	cercarial elastase (S01 family)	0.0015	0.0041	0.0294
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0356	0.2766	0.2736
Schistosoma mansoni	hypothetical protein	0.0166	0.1253	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0285	0.1534
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0216	0.1155
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0216	0.5
Onchocerca volvulus		0.0015	0.0041	0.0332
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0216	0.1155
Echinococcus granulosus	transmembrane protease serine 3	0.0015	0.0041	0.0201

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4.4 nM	Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]-PYY	ChEMBL.	15026066
IC50 (binding)	= 4.4 nM	Binding affinity against human recombinant NPY Y1 receptor in CHO/dhFr- cell membranes using [125I]-PYY	ChEMBL.	15026066
IC50 (functional)	= 42 nM	Inhibitory concentration against 1 nM NPY induced [Ca2+] increase in CHO/dhFr- cells expressing recombinant human Y1 receptor	ChEMBL.	15026066

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: CHEMBL52108
PubChem: 10053818

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 74194