Detailed information for compound 74194

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

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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 %

Obtained from network model

Ranking Plot


Putative Targets List


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

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

Bibliographic References

1 literature reference was collected for this gene.

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