Detailed information for compound 377037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 3530.04 | Formula: C154H250N46O45S2
  • H donors: 47 H acceptors: 47 LogP: -11.15 Rotable bonds: 146
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)NCCCC(=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)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](O)C)CC(C)C)[C@H](CC)C)C)C)Cc1nc[nH]c1)CC(=O)N)C)Cc1nc[nH]c1)CC(C)C)CC(C)C)CCC(=O)O)Cc1ccc(cc1)O)CC(C)C)CCCN=C(N)N)CS)CO)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)CC(C)C)CC(=O)O)CS)CCCN=C(N)N)CCC(=O)N
  • InChi: 1S/C154H250N46O45S2/c1-20-80(14)122(148(240)192-99(56-77(8)9)141(233)198-124(85(19)203)149(241)194-106(152(244)245)58-79(12)13)196-119(212)68-169-126(218)82(16)174-127(219)83(17)175-135(227)102(61-88-65-163-73-172-88)190-140(232)103(62-113(157)206)177-118(211)67-168-125(217)81(15)173-117(210)66-170-129(221)101(60-87-64-162-72-171-87)189-138(230)98(55-76(6)7)187-136(228)96(53-74(2)3)186-133(225)94(42-45-120(213)214)184-139(231)100(59-86-36-38-89(204)39-37-86)188-137(229)97(54-75(4)5)185-131(223)92(31-24-50-167-154(160)161)182-144(236)109(71-247)195-142(234)107(69-201)178-114(207)34-26-48-165-147(239)123(84(18)202)197-134(226)90(29-21-22-46-155)180-132(224)93(40-43-112(156)205)183-130(222)91(30-23-49-166-153(158)159)181-143(235)108(70-246)179-115(208)35-25-47-164-128(220)104(63-121(215)216)191-145(237)110-32-28-52-200(110)151(243)105(57-78(10)11)193-146(238)111-33-27-51-199(111)150(242)95-41-44-116(209)176-95/h36-39,64-65,72-85,90-111,122-124,201-204,246-247H,20-35,40-63,66-71,155H2,1-19H3,(H2,156,205)(H2,157,206)(H,162,171)(H,163,172)(H,164,220)(H,165,239)(H,168,217)(H,169,218)(H,170,221)(H,173,210)(H,174,219)(H,175,227)(H,176,209)(H,177,211)(H,178,207)(H,179,208)(H,180,224)(H,181,235)(H,182,236)(H,183,222)(H,184,231)(H,185,223)(H,186,225)(H,187,228)(H,188,229)(H,189,230)(H,190,232)(H,191,237)(H,192,240)(H,193,238)(H,194,241)(H,195,234)(H,196,212)(H,197,226)(H,198,233)(H,213,214)(H,215,216)(H,244,245)(H4,158,159,166)(H4,160,161,167)/t80-,81-,82-,83-,84+,85+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,122-,123-,124-/m0/s1
  • InChiKey: MDFLLWSWYOGWGP-RBVURQSGSA-N  


Substructure search Similarity search

Network

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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 hypocretin (orexin) receptor 2 Starlite/ChEMBL References
Homo sapiens hypocretin (orexin) receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma mansoni neuropeptide receptor 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 sex peptide receptor hypocretin (orexin) receptor 1 425 aa 350 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.005 0.0074 0.0119
Giardia lamblia Thymus-specific serine protease precursor 0.0122 0.0255 0.25
Loa Loa (eye worm) hypothetical protein 0.0037 0.0039 0.0039
Leishmania major oligopeptidase b 0.0424 0.1021 0.1647
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0025 0.001 0.001
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.0021 0 0.0001
Entamoeba histolytica aminopeptidase, putative 0.005 0.0074 0.072
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0424 0.1021 0.1647
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Plasmodium vivax hypothetical protein, conserved 0.0424 0.1021 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.0255 0.0255
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004
Trypanosoma cruzi prolyl endopeptidase 0.0424 0.1021 0.1647
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3972 1 1
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0122 0.0255 0.0255
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Loa Loa (eye worm) prolyl oligopeptidase 0.3972 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Entamoeba histolytica prolyl oligopeptidase family protein 0.0424 0.1021 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Brugia malayi prolyl oligopeptidase family protein 0.0424 0.1021 0.1021
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.2469 0.6196 1
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0255 0.2503
Loa Loa (eye worm) hypothetical protein 0.1093 0.2714 0.2714
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0424 0.1021 0.1647
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0424 0.1021 1
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0122 0.0255 0.0412
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0424 0.1021 1
Brugia malayi Serine protease Z688.6 precursor 0.0122 0.0255 0.0255
Echinococcus granulosus acylamino acid releasing enzyme 0.0424 0.1021 0.1021
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0424 0.1021 0.1021
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.2271 0.5694 0.5694
Echinococcus multilocularis G protein coupled receptor 139 0.0128 0.0271 0.0271
Echinococcus granulosus neuropeptide receptor 0.0128 0.0271 0.0271
Entamoeba histolytica prolyl oligopeptidase family protein 0.0424 0.1021 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0424 0.1021 0.1647
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004
Brugia malayi metallopeptidase family M24 containing protein 0.005 0.0074 0.0074
Trypanosoma cruzi hypothetical protein, conserved 0.0424 0.1021 0.1647
Brugia malayi Serine carboxypeptidase S28 family protein 0.0122 0.0255 0.0255
Treponema pallidum aminopeptidase P 0.005 0.0074 1
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0037 0.0039 0.0063
Trypanosoma brucei oligopeptidase b 0.0424 0.1021 0.1647
Entamoeba histolytica hypothetical protein, conserved 0.005 0.0074 0.072
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0122 0.0255 0.2503
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.2469 0.6196 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0424 0.1021 0.1021
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.2469 0.6196 1
Loa Loa (eye worm) hypothetical protein 0.0424 0.1021 0.1021
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0122 0.0255 0.2503
Entamoeba histolytica prolyl oligopeptidase family protein 0.0424 0.1021 1
Mycobacterium tuberculosis Probable peptidase 0.0424 0.1021 1
Trypanosoma cruzi hypothetical protein, conserved 0.0424 0.1021 0.1647
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.2469 0.6196 0.6196
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0122 0.0255 0.0567
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Echinococcus multilocularis sterol O acyltransferase 1 0.0216 0.0494 0.0494
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0122 0.0255 0.2503
Loa Loa (eye worm) hypothetical protein 0.0122 0.0255 0.0255
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0122 0.0255 0.0412
Plasmodium falciparum aminopeptidase P 0.005 0.0074 0.072
Brugia malayi prolyl oligopeptidase family protein 0.2469 0.6196 0.6196
Echinococcus multilocularis xaa pro aminopeptidase 0.005 0.0074 0.0074
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0122 0.0255 0.2503
Onchocerca volvulus 0.0028 0.0016 0.0016
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.2271 0.5694 0.5694
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0424 0.1021 0.1021
Trypanosoma brucei prolyl endopeptidase 0.0424 0.1021 0.1647
Plasmodium vivax peptidase, putative 0.005 0.0074 0.072
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0424 0.1021 1
Trypanosoma cruzi aminopeptidase P1, putative 0.005 0.0074 0.0119
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Toxoplasma gondii prolyl endopeptidase 0.0424 0.1021 0.2267
Echinococcus multilocularis Dipeptidyl peptidase 9 0.2469 0.6196 0.6196
Giardia lamblia Alanyl dipeptidyl peptidase 0.0424 0.1021 1
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.005 0.0074 0.0119
Trypanosoma cruzi oligopeptidase b 0.0424 0.1021 0.1647
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.0255 0.2503
Loa Loa (eye worm) hypothetical protein 0.0216 0.0494 0.0494
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0122 0.0255 0.0255
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0424 0.1021 0.1647
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.2469 0.6196 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0424 0.1021 1
Chlamydia trachomatis aminopeptidase P 0.0028 0.0016 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0122 0.0255 0.2503
Loa Loa (eye worm) hypothetical protein 0.1376 0.3429 0.3429
Schistosoma mansoni neuropeptide receptor 0.0128 0.0271 0.0271
Leishmania major aminopeptidase P, putative,metallo-peptidase, Clan MG, Family M24 0.0021 0 0.0001
Giardia lamblia Serine peptidase, putative 0.0122 0.0255 0.25
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0424 0.1021 0.2267
Echinococcus granulosus prolyl endopeptidase 0.0424 0.1021 0.1021
Echinococcus granulosus Dipeptidyl peptidase 9 0.2469 0.6196 0.6196
Trypanosoma cruzi aminopeptidase P, putative 0.0021 0 0.0001
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0424 0.1021 1
Plasmodium falciparum peptidase, putative 0.0424 0.1021 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3972 1 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0424 0.1021 0.1647
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.005 0.0074 0.0119
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.2271 0.5694 0.5694
Schistosoma mansoni sterol O-acyltransferase 1 0.0216 0.0494 0.0494
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Loa Loa (eye worm) hypothetical protein 0.0195 0.044 0.044
Brugia malayi prolyl oligopeptidase family protein 0.0424 0.1021 0.1021
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0424 0.1021 0.1647
Echinococcus multilocularis neuropeptide receptor 0.0128 0.0271 0.0271
Trichomonas vaginalis conserved hypothetical protein 0.0424 0.1021 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0424 0.1021 0.1021
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.005 0.0074 0.5
Onchocerca volvulus 0.0122 0.0255 0.0255
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0424 0.1021 0.1021
Echinococcus granulosus sterol O acyltransferase 1 0.0216 0.0494 0.0494
Brugia malayi prolyl oligopeptidase family protein 0.0424 0.1021 0.1021
Brugia malayi Serine protease Z688.6 precursor 0.0122 0.0255 0.0255
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0424 0.1021 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3972 1 1
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0021 0 0.0004
Loa Loa (eye worm) hypothetical protein 0.0424 0.1021 0.1021
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0122 0.0255 0.2503
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004
Toxoplasma gondii hypothetical protein 0.0424 0.1021 0.2267
Loa Loa (eye worm) hypothetical protein 0.0122 0.0255 0.0255
Echinococcus multilocularis prolyl endopeptidase 0.0424 0.1021 0.1021
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3972 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0021 0 0.0001
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0424 0.1021 0.1647
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.18 0.4503 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.2469 0.6196 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.0255 0.0255
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0122 0.0255 0.0412
Entamoeba histolytica hypothetical protein, conserved 0.0424 0.1021 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004
Toxoplasma gondii creatinase domain-containing protein 0.005 0.0074 0.0163
Giardia lamblia Alanyl dipeptidyl peptidase 0.0424 0.1021 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Echinococcus granulosus xaa pro aminopeptidase 0.005 0.0074 0.0074
Toxoplasma gondii peptidase D, putative 0.0021 0 0.0001
Trypanosoma cruzi oligopeptidase b 0.0424 0.1021 0.1647
Brugia malayi hypothetical protein 0.1376 0.3429 0.3429
Echinococcus multilocularis acylamino acid releasing enzyme 0.0424 0.1021 0.1021
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0122 0.0255 0.0255
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0424 0.1021 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0122 0.0255 0.2503
Loa Loa (eye worm) prolyl oligopeptidase 0.0424 0.1021 0.1021
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0021 0 0.0004

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.91 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 0.91 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 1.42 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 1.42 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
Ratio (binding) = 1.6 Ratio of orexin-1 receptor to orexin-2 receptor in human ChEMBL. 14971895

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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