Detailed information for compound 982752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.702 | Formula: C29H39N3O5S
  • H donors: 3 H acceptors: 4 LogP: 4.97 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)c1cccs1)C
  • InChi: 1S/C29H39N3O5S/c1-18(2)14-21(25(33)29(5)17-37-29)30-27(35)23(16-20-10-7-6-8-11-20)31-26(34)22(15-19(3)4)32-28(36)24-12-9-13-38-24/h6-13,18-19,21-23H,14-17H2,1-5H3,(H,30,35)(H,31,34)(H,32,36)/t21-,22-,23-,29+/m0/s1
  • InChiKey: XBMYMHQIGIWIDS-FSDPBTBWSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis neuropeptide Y receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) G-protein coupled receptor 0.0158 0.0998 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0295 0.3066 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0158 0.0998 0.3255
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0755 1 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0755 1 1
Echinococcus multilocularis fmrfamide receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis orexin receptor type 2 0.0158 0.0998 0.3255
Schistosoma mansoni neuropeptide f receptor 76f 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0158 0.0998 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus multilocularis g protein coupled receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis fmrfamide receptor 0.0158 0.0998 0.3255
Onchocerca volvulus 0.0158 0.0998 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0755 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0091 0 0.5
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0158 0.0998 0.0998
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0158 0.0998 0.3255
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0295 0.3066 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0755 1 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0755 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0755 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni neuropeptide receptor 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0158 0.0998 0.0998
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus multilocularis serotonin receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0158 0.0998 0.3255
Schistosoma mansoni opsin-like receptor 0.0158 0.0998 0.0998
Echinococcus granulosus tm gpcr rhodopsin 0.0158 0.0998 0.3255
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0158 0.0998 0.0998
Schistosoma mansoni biogenic amine receptor 0.0158 0.0998 0.0998
Schistosoma mansoni neuropeptide receptor 0.0158 0.0998 0.0998
Loa Loa (eye worm) TYRA-2 protein 0.0158 0.0998 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0295 0.3066 0.5
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus granulosus rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus granulosus g protein coupled receptor 0.0158 0.0998 0.3255
Echinococcus granulosus rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0158 0.0998 0.0998
Echinococcus granulosus biogenic amine 5HT receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0755 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0295 0.3066 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0158 0.0998 0.3255
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0295 0.3066 1
Schistosoma mansoni opsin-like receptor 0.0158 0.0998 0.0998
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.0158 0.0998 0.3255
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0158 0.0998 1
Onchocerca volvulus 0.0158 0.0998 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0755 1 0.5
Schistosoma mansoni amine GPCR 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus granulosus g protein coupled receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0295 0.3066 0.5
Schistosoma mansoni amine GPCR 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0295 0.3066 0.5
Echinococcus multilocularis allatostatin A receptor 0.0158 0.0998 0.3255
Echinococcus granulosus g protein coupled receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0295 0.3066 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) neuropeptide F receptor 0.0158 0.0998 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0158 0.0998 0.3255
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0295 0.3066 0.5
Echinococcus granulosus neuropeptides capa receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0158 0.0998 0.3255
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Echinococcus multilocularis neuropeptides capa receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0755 1 0.5
Echinococcus granulosus neuropeptide Y receptor 0.0158 0.0998 0.3255
Echinococcus granulosus 7tm_1 domain containing protein 0.0158 0.0998 0.3255
Schistosoma mansoni histamine h1 receptor 0.0158 0.0998 0.0998
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0158 0.0998 0.0998
Schistosoma mansoni hypothetical protein 0.0158 0.0998 0.0998
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus multilocularis g-protein coupled receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus granulosus dro:myosuppressin receptor 0.0158 0.0998 0.3255
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0158 0.0998 0.3255
Echinococcus granulosus allatostatin A receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0158 0.0998 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0158 0.0998 0.3255
Echinococcus multilocularis neuropeptide s receptor 0.0158 0.0998 0.3255
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0158 0.0998 0.3255
Echinococcus granulosus 7TM GPCR rhodopsin 0.0158 0.0998 0.3255
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0158 0.0998 0.3255
Onchocerca volvulus 0.0158 0.0998 0.5
Schistosoma mansoni myosin xvIII 0.0158 0.0998 0.0998
Echinococcus granulosus neuropeptide Y receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0158 0.0998 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0158 0.0998 0.3255
Echinococcus granulosus neuropeptide s receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis somatostatin receptor 0.0158 0.0998 0.3255
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis neuropeptide receptor A26 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0158 0.0998 0.3255
Schistosoma mansoni opsin-like receptor 0.0158 0.0998 0.0998
Echinococcus granulosus neuropeptide FF receptor 2 0.0158 0.0998 0.3255
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0158 0.0998 0.3255
Onchocerca volvulus 0.0158 0.0998 0.5
Schistosoma mansoni adenoreceptor 0.0158 0.0998 0.0998
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0295 0.3066 1
Echinococcus granulosus sex peptide receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0158 0.0998 0.3255
Echinococcus granulosus alpha 1A adrenergic receptor 0.0158 0.0998 0.3255
Schistosoma mansoni neuropeptide F-like receptor 0.0158 0.0998 0.0998
Echinococcus granulosus neuropeptides capa receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0158 0.0998 1
Loa Loa (eye worm) G-protein coupled receptor 0.0158 0.0998 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0158 0.0998 0.0998
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Loa Loa (eye worm) neuropeptide F receptor 0.0158 0.0998 1
Echinococcus granulosus fmrfamide receptor 0.0158 0.0998 0.3255
Echinococcus granulosus neuropeptide receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis neuropeptide receptor 0.0158 0.0998 0.3255
Echinococcus granulosus peptide allatostatin:somatostatin 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0158 0.0998 0.3255
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Schistosoma mansoni neuropeptide receptor 0.0158 0.0998 0.0998
Echinococcus granulosus hypothetical protein 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0158 0.0998 0.3255
Echinococcus granulosus tm gpcr rhodopsin 0.0158 0.0998 0.3255
Echinococcus granulosus serotonin receptor 0.0158 0.0998 0.3255
Onchocerca volvulus 0.0158 0.0998 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0295 0.3066 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0755 1 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus granulosus neuropeptide receptor 0.0158 0.0998 0.3255
Schistosoma mansoni biogenic amine (5HT) receptor 0.0158 0.0998 0.0998
Echinococcus granulosus rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni hypothetical protein 0.0158 0.0998 0.0998
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus multilocularis sex peptide receptor 0.0158 0.0998 0.3255
Schistosoma mansoni biogenic amine (5HT) receptor 0.0158 0.0998 0.0998
Onchocerca volvulus 0.0158 0.0998 0.5
Schistosoma mansoni neuropeptide receptor 0.0158 0.0998 0.0998
Echinococcus granulosus G protein coupled receptor 139 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis serotonin receptor 0.0158 0.0998 0.3255
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Echinococcus granulosus g-protein coupled receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0158 0.0998 0.3255
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni amine GPCR 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0158 0.0998 0.0998
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.0158 0.0998 0.3255
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0158 0.0998 0.3255
Schistosoma mansoni biogenic amine receptor 0.0158 0.0998 0.0998
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0755 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Echinococcus multilocularis rhodopsin orphan GPCR 0.0158 0.0998 0.3255
Schistosoma mansoni hypothetical protein 0.0158 0.0998 0.0998
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0158 0.0998 0.3255
Schistosoma mansoni alpha-1 adrenergic receptor 0.0158 0.0998 0.0998
Echinococcus granulosus somatostatin receptor 0.0158 0.0998 0.3255
Schistosoma mansoni hypothetical protein 0.0158 0.0998 0.0998
Echinococcus multilocularis G-protein coupled receptor, putative 0.0158 0.0998 0.3255
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0755 1 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0158 0.0998 0.0998
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0158 0.0998 0.3255
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus multilocularis neuropeptide receptor 0.0158 0.0998 0.3255
Echinococcus multilocularis neuropeptide FF receptor 2 0.0158 0.0998 0.3255
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0158 0.0998 0.3255
Schistosoma mansoni amine GPCR 0.0158 0.0998 0.0998
Onchocerca volvulus 0.0158 0.0998 0.5
Leishmania major dihydroorotate dehydrogenase 0.0755 1 0.5
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Echinococcus multilocularis neuropeptides capa receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0295 0.3066 0.2297
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0755 1 0.5
Onchocerca volvulus 0.0158 0.0998 0.5
Echinococcus multilocularis g protein coupled receptor 0.0158 0.0998 0.3255
Onchocerca volvulus 0.0158 0.0998 0.5
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0158 0.0998 0.0998
Schistosoma mansoni neuropeptide F-like receptor 0.0158 0.0998 0.0998
Loa Loa (eye worm) hypothetical protein 0.0158 0.0998 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0158 0.0998 0.0998
Echinococcus multilocularis g protein coupled receptor 0.0158 0.0998 0.3255
Loa Loa (eye worm) melatonin receptor type 1A 0.0158 0.0998 1
Schistosoma mansoni amine GPCR 0.0158 0.0998 0.0998
Schistosoma mansoni biogenic amine receptor 0.0158 0.0998 0.0998
Echinococcus granulosus orexin receptor type 2 0.0158 0.0998 0.3255

Activities

No activities found for this compound.

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

No literature references available for this target.

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