Detailed information for compound 176478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 851.069 | Formula: C42H62N10O7S
  • H donors: 8 H acceptors: 7 LogP: 1.87 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C)CCCN=C(N)N)CC(C)C
  • InChi: 1S/C42H62N10O7S/c1-26(2)23-32(38(56)48-30(36(43)54)19-22-60-4)50-40(58)35-18-12-21-52(35)41(59)34(25-29-15-9-6-10-16-29)51-39(57)33(24-28-13-7-5-8-14-28)49-37(55)31(47-27(3)53)17-11-20-46-42(44)45/h5-10,13-16,26,30-35H,11-12,17-25H2,1-4H3,(H2,43,54)(H,47,53)(H,48,56)(H,49,55)(H,50,58)(H,51,57)(H4,44,45,46)/t30-,31-,32-,33-,34-,35+/m0/s1
  • InChiKey: DPVIJCCNTAWHMH-ULWXFTFZSA-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
Cavia porcellus Neurokinin 1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 1 receptor   407 aa 341 aa 22.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Neurokinin 1 receptor   407 aa 341 aa 26.1 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 1 receptor   407 aa 339 aa 20.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 1 receptor   407 aa 373 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.0563 0.0549
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0137 0.174 0.2579
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0039 0.0186 0.0254
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0621 1
Loa Loa (eye worm) hypothetical protein 0.0483 0.7185 0.7181
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0621 0.0905
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0453 0.0655
Trypanosoma brucei protein kinase, putative 0.0056 0.0453 0.1149
Brugia malayi Nuclear hormone receptor-like 1 0.0039 0.0186 0.017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0039 0.0186 0.017
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0621 0.0905
Onchocerca volvulus 0.0483 0.7185 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0563 0.9072
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase (cyclophilin- 40), putative 0.0277 0.3943 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.0186 0.017
Trichomonas vaginalis peptidyl-prolyl cis-trans isomerase A, ppia, putative 0.0453 0.6702 1
Schistosoma mansoni retinoic acid receptor RXR 0.0039 0.0186 0.0254
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0039 0.0186 0.0254
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0039 0.0186 0.017
Loa Loa (eye worm) hypothetical protein 0.0483 0.7185 0.7181
Giardia lamblia Kinase, CMGC MAPK 0.0056 0.0453 1
Brugia malayi hypothetical protein 0.0483 0.7185 0.7181
Schistosoma mansoni peptidyl-prolyl cis-trans isomerase G ppig 0.0453 0.6702 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0039 0.0186 0.0254
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0039 0.0186 0.017
Loa Loa (eye worm) steroid hormone receptor 0.0039 0.0186 0.017
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0095 0.1078 0.1064
Echinococcus multilocularis Protein lozenge 0.0061 0.0532 0.0773
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0256 0.3601 0.3591
Onchocerca volvulus 0.0095 0.1078 0.1275
Schistosoma mansoni peptidyl-prolyl cis-trans isomerase G ppig 0.0453 0.6702 1
Schistosoma mansoni coup transcription factor 0.0039 0.0186 0.0254
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0039 0.0186 0.0254
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Loa Loa (eye worm) runx1 0.0061 0.0532 0.0518
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2348 0.3488
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0039 0.0186 0.017
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0563 0.9072
Schistosoma mansoni hypothetical protein 0.0137 0.174 0.2579
Echinococcus multilocularis thyroid hormone receptor alpha 0.0176 0.2348 0.3488
Treponema pallidum hypothetical protein 0.0028 0.0015 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0056 0.0453 0.0655
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0621 1
Loa Loa (eye worm) hypothetical protein 0.0662 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0453 0.0655
Schistosoma mansoni thyroid hormone receptor 0.0176 0.2348 0.3488
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0563 0.0819
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0453 0.0655
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0063 0.0563 0.1429
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0137 0.174 0.2579
Echinococcus multilocularis mitogen activated protein kinase 0.0056 0.0453 0.0655
Echinococcus granulosus mitogen activated protein kinase 0.0056 0.0453 0.0655
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0056 0.0453 0.0438
Echinococcus granulosus mitogen activated protein kinase 3 0.0056 0.0453 0.0655
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0056 0.0453 0.7299
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0039 0.0186 0.0254
Treponema pallidum hypothetical protein 0.0028 0.0015 1
Echinococcus multilocularis peptidyl prolyl isomerase G 0.0453 0.6702 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.0186 0.0254
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0039 0.0186 0.0254
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0621 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0039 0.0186 0.0254
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0039 0.0186 0.017
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0039 0.0186 0.0254
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.0186 0.0254
Brugia malayi MAP kinase sur-1 0.0056 0.0453 0.0438
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0039 0.0186 0.017
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0063 0.0563 0.0819
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0039 0.0186 0.017
Brugia malayi nuclear hormone receptor 0.0039 0.0186 0.017
Echinococcus granulosus L aminoadipate semialdehyde 0.0095 0.1078 0.1589
Brugia malayi nuclear receptor NHR-88 0.0039 0.0186 0.017
Treponema pallidum hypothetical protein 0.0028 0.0015 1
Schistosoma mansoni nuclear hormone receptor 0.0039 0.0186 0.0254
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0039 0.0186 0.017
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0039 0.0186 0.0254
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0039 0.0186 0.0254
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0056 0.0453 0.1115
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0621 0.0905
Echinococcus multilocularis FTZ F1 alpha 0.0039 0.0186 0.0254
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0095 0.1078 0.1589
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0039 0.0186 0.017
Leishmania major cyclophilin 40 0.0277 0.3943 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0039 0.0186 0.0254
Schistosoma mansoni lozenge 0.0061 0.0532 0.0773
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.0186 0.017
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0056 0.0453 0.1115
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0027 0 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0056 0.0453 0.1149
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0563 0.0819
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0453 0.1115
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0453 0.0655
Schistosoma mansoni steroid hormone receptor ad4bp 0.0039 0.0186 0.0254
Trypanosoma brucei serine/threonine protein phosphatase 5 0.0028 0.0015 0.0039
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.0186 0.0254
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0621 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0027 0 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.0497 0.0482
Echinococcus granulosus peptidyl prolyl isomerase G 0.0453 0.6702 1
Brugia malayi steroid hormone receptor 0.0039 0.0186 0.017
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0039 0.0186 0.017
Brugia malayi follicle stimulating hormone receptor 0.0256 0.3601 0.3591
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0039 0.0186 0.0254
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0039 0.0186 0.0254
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0039 0.0186 0.017
Treponema pallidum hypothetical protein 0.0028 0.0015 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0621 0.0905
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.0453 0.0655
Loa Loa (eye worm) hypothetical protein 0.0095 0.1078 0.1064
Echinococcus multilocularis ecdysone induced protein 78C 0.0039 0.0186 0.0254
Mycobacterium leprae conserved hypothetical protein 0.0027 0 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0056 0.0453 0.1149
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.0186 0.0254
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.0186 0.017
Trichomonas vaginalis TKL family protein kinase 0.0028 0.0023 0.0012
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0621 0.1575
Echinococcus granulosus ecdysone induced protein 78C 0.0039 0.0186 0.0254
Schistosoma mansoni RAR-like nuclear receptor 0.0039 0.0186 0.0254
Brugia malayi Steroid receptor seven-up type 2 0.0039 0.0186 0.017
Trichomonas vaginalis cyclophillin, putative 0.0277 0.3943 0.5873
Echinococcus granulosus FTZ F1 alpha 0.0039 0.0186 0.0254
Brugia malayi photoreceptor-specific nuclear receptor 0.0039 0.0186 0.017
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0563 0.9072
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Trypanosoma cruzi 40 kDa cyclophilin, putative 0.0277 0.3943 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0039 0.0186 0.017
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0039 0.0186 0.017
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0453 0.1115
Trypanosoma cruzi rotamase, putative 0.0277 0.3943 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0039 0.0186 0.017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0039 0.0186 0.017
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0039 0.0186 0.0254
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0039 0.0186 0.0254
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0039 0.0186 0.017
Echinococcus multilocularis L aminoadipate semialdehyde 0.0095 0.1078 0.1589
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0277 0.3943 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0621 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0039 0.0186 0.017
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0056 0.0453 0.1149
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0186 0.017
Wolbachia endosymbiont of Brugia malayi hypothetical protein 0.0028 0.0015 1
Brugia malayi ecdysteroid receptor 0.0039 0.0186 0.017

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3 nM Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI) ChEMBL. 8759639
EC50 (binding) = 3 nM Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GPI) ChEMBL. 8759639
EC50 (binding) > 50000 nM Effective concentration to activate Tachykinin receptor 3 in rat portal vein(RPV). ChEMBL. 8759639
EC50 (binding) > 50000 nM Effective concentration to activate Tachykinin receptor 3 in rat portal vein(RPV). ChEMBL. 8759639
EC50 (binding) > 200000 nM Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD) ChEMBL. 8759639
EC50 (binding) > 200000 nM Effective concentration to activate Tachykinin receptor 2 in rat vas deferens (RVD) ChEMBL. 8759639

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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