Detailed information for compound 376968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2362.75 | Formula: C101H176N34O29S
  • H donors: 34 H acceptors: 30 LogP: -9.4 Rotable bonds: 103
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CC(C)C)CCC(=O)N)CCCN=C(N)N)CC(C)C)CCC(=O)N)CCCN=C(N)N)CC(C)C)CC(C)C)CCC(=O)N)C)CO)C)C)C)CC(C)C
  • InChi: 1S/C101H176N34O29S/c1-19-52(12)79(97(161)132-69(38-51(10)11)96(160)135-80(57(17)137)98(162)127-64(99(163)164)30-33-165-18)134-78(144)44-113-81(145)53(13)118-82(146)55(15)120-91(155)70(39-58-41-110-46-116-58)128-83(147)54(14)117-76(142)42-115-86(150)71(45-136)133-84(148)56(16)119-87(151)62(25-28-73(104)139)125-94(158)67(36-49(6)7)131-95(159)68(37-50(8)9)130-89(153)60(23-21-32-112-101(108)109)123-90(154)63(26-29-74(105)140)126-93(157)66(35-48(4)5)129-88(152)59(22-20-31-111-100(106)107)121-77(143)43-114-85(149)61(24-27-72(103)138)124-92(156)65(34-47(2)3)122-75(141)40-102/h41,46-57,59-71,79-80,136-137H,19-40,42-45,102H2,1-18H3,(H2,103,138)(H2,104,139)(H2,105,140)(H,110,116)(H,113,145)(H,114,149)(H,115,150)(H,117,142)(H,118,146)(H,119,151)(H,120,155)(H,121,143)(H,122,141)(H,123,154)(H,124,156)(H,125,158)(H,126,157)(H,127,162)(H,128,147)(H,129,152)(H,130,153)(H,131,159)(H,132,161)(H,133,148)(H,134,144)(H,135,160)(H,163,164)(H4,106,107,111)(H4,108,109,112)/t52-,53-,54-,55-,56-,57+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,79-,80-/m0/s1
  • InChiKey: GECYWFFZAWVSTL-NZVSFHRJSA-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 granulosus 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 multilocularis G protein coupled receptor 139 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 multilocularis 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
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0065 0.4335 0.3189
Toxoplasma gondii hypothetical protein 0.0069 0.4643 0.9034
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0065 0.4335 0.8427
Plasmodium falciparum glutathione reductase 0.0074 0.5134 1
Brugia malayi latrophilin 2 splice variant baaae 0.0024 0.0603 0.1088
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0036 0.1682 0.321
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.4496 0.9501
Loa Loa (eye worm) TOPoisomerase family member 0.0065 0.4335 0.8427
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0036 0.1682 0.321
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0035 0.1587 0.3023
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0062 0.4019 0.7806
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0062 0.4019 0.7806
Echinococcus multilocularis neuropeptide receptor 0.0128 1 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0067 0.4496 0.9501
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.4496 0.9501
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0065 0.4335 0.3189
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0044 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.2441 0.4703
Brugia malayi Thioredoxin reductase 0.0074 0.5134 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0062 0.4019 0.7806
Trypanosoma cruzi trypanothione reductase, putative 0.0074 0.5134 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0036 0.1682 0.321
Trypanosoma brucei monoglyceride lipase, putative 0.0067 0.4496 0.8744
Plasmodium vivax DNA gyrase subunit B, putative 0.0038 0.1893 0.3625
Schistosoma mansoni neuropeptide receptor 0.0128 1 1
Plasmodium vivax unspecified product 0.0069 0.4643 0.9034
Toxoplasma gondii thioredoxin reductase 0.0074 0.5134 1
Plasmodium falciparum thioredoxin reductase 0.0036 0.1682 0.321
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0036 0.1682 0.321
Plasmodium falciparum lysophospholipase, putative 0.0067 0.4496 0.8744
Giardia lamblia DNA topoisomerase II 0.0062 0.403 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0036 0.1682 0.1148
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Loa Loa (eye worm) hypothetical protein 0.0027 0.086 0.1594
Mycobacterium ulcerans hypothetical protein 0.0067 0.4496 1
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.4496 0.9501
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.4496 0.9501
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0073 0.5052 0.9837
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0067 0.4496 0.5217
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0038 0.1893 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.4496 0.9501
Leishmania major DNA topoisomerase ii 0.0062 0.4019 0.7806
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0036 0.1682 0.7054
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0036 0.1682 0.321
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0044 0.2436 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0074 0.5134 0.415
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0073 0.5052 0.9837
Trypanosoma cruzi trypanothione reductase, putative 0.0036 0.1682 0.321
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0067 0.4496 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0065 0.4335 0.8427
Plasmodium falciparum thioredoxin reductase 0.0074 0.5134 1
Plasmodium falciparum DNA gyrase subunit B 0.0038 0.1893 0.3625
Leishmania major trypanothione reductase 0.0074 0.5134 1
Mycobacterium ulcerans lysophospholipase 0.0067 0.4496 1
Schistosoma mansoni DNA topoisomerase II 0.0065 0.4335 0.3971
Trypanosoma brucei trypanothione reductase 0.0074 0.5134 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0074 0.5134 0.415
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0026 0.0832 0.1537
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Chlamydia trachomatis DNA gyrase subunit B 0.0038 0.1893 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0036 0.1682 0.321
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0026 0.0832 0.1537
Plasmodium falciparum esterase, putative 0.0069 0.4643 0.9034
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0036 0.1682 0.321
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0036 0.1682 0.321
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0074 0.5134 1
Trypanosoma brucei monoglyceride lipase, putative 0.0067 0.4496 0.8744
Brugia malayi Calcitonin receptor-like protein seb-1 0.0035 0.1587 0.3023
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0036 0.1682 0.321
Brugia malayi Probable DNA topoisomerase II 0.0065 0.4335 0.8427
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0035 0.1587 0.3023
Plasmodium vivax thioredoxin reductase, putative 0.0074 0.5134 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0036 0.1682 0.3741
Leishmania major mitochondrial DNA topoisomerase II 0.0073 0.5052 0.9837
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.4496 0.9501
Toxoplasma gondii NADPH-glutathione reductase 0.0036 0.1682 0.321
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0036 0.1682 0.321
Trichomonas vaginalis DNA topoisomerase II, putative 0.0065 0.4335 0.8958
Leishmania major monoglyceride lipase, putative 0.0067 0.4496 0.8744
Plasmodium vivax glutathione reductase, putative 0.0074 0.5134 1
Plasmodium vivax lysophospholipase, putative 0.0069 0.4643 0.9034
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0036 0.1682 0.321
Plasmodium falciparum glutathione reductase 0.0036 0.1682 0.321
Loa Loa (eye worm) hypothetical protein 0.0024 0.0603 0.1088
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0038 0.1893 0.0612
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0067 0.4496 0.5217
Loa Loa (eye worm) thioredoxin reductase 0.0074 0.5134 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0067 0.4496 0.8744
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0065 0.4335 0.8427
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Plasmodium vivax PST-A protein 0.0067 0.4496 0.8744
Brugia malayi glutathione reductase 0.0074 0.5134 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0062 0.4019 0.7806
Loa Loa (eye worm) hypothetical protein 0.0044 0.2441 0.4703
Echinococcus multilocularis G protein coupled receptor 139 0.0128 1 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0038 0.1893 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0067 0.4496 0.815
Loa Loa (eye worm) hypothetical protein 0.0027 0.086 0.1594
Plasmodium falciparum lysophospholipase, putative 0.0067 0.4496 0.8744
Plasmodium falciparum esterase, putative 0.0067 0.4496 0.8744
Plasmodium falciparum DNA topoisomerase 2 0.0065 0.4335 0.8427
Plasmodium vivax DNA topoisomerase II, putative 0.0065 0.4335 0.8427
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.4496 0.9501
Trypanosoma brucei DNA topoisomerase ii 0.0073 0.5052 0.9837
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0069 0.4643 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0036 0.1682 0.321
Trichomonas vaginalis conserved hypothetical protein 0.0069 0.4643 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0044 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.1587 0.3023
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.1682 0.321
Plasmodium falciparum esterase, putative 0.0069 0.4643 0.9034
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0038 0.1893 0.3625
Mycobacterium ulcerans DNA gyrase subunit B 0.0038 0.1893 0.0751
Plasmodium falciparum lysophospholipase, putative 0.0069 0.4643 0.9034
Plasmodium falciparum lysophospholipase, putative 0.0067 0.4496 0.8744
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0036 0.1682 0.321
Loa Loa (eye worm) glutathione reductase 0.0074 0.5134 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0036 0.1682 0.321

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.32 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 0.32 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 0.33 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 0.33 uM Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 1.14 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 1.14 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 2.18 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
EC50 (functional) = 2.18 uM Effective agonist concentration to human orexin receptor type 1 determined using the Xlfit program ChEMBL. 14971895
Ratio (binding) = 3.5 Ratio of orexin-1 receptor to orexin-2 receptor in human ChEMBL. 14971895
Ratio (binding) = 6.8 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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