Detailed information for compound 927727

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.711 | Formula: C30H28N6O5S2
  • H donors: 3 H acceptors: 4 LogP: 5.13 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1ccc2c(c1)sc(n2)NC(=O)N/N=C/c1ccc(cc1O)OCc1csc(n1)Cc1ccc2c(c1)OCO2)C
  • InChi: 1S/C30H28N6O5S2/c1-36(2)14-19-3-7-23-27(10-19)43-30(33-23)34-29(38)35-31-13-20-5-6-22(12-24(20)37)39-15-21-16-42-28(32-21)11-18-4-8-25-26(9-18)41-17-40-25/h3-10,12-13,16,37H,11,14-15,17H2,1-2H3,(H2,33,34,35,38)/b31-13+
  • InChiKey: QVNBIOVLKMLPGF-IURWMYGYSA-N  

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis G-protein coupled receptor, putative 0.0102 0.3077 1
Echinococcus granulosus allatostatin A receptor 0.0102 0.3077 1
Brugia malayi hypothetical protein 0.0102 0.3077 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0102 0.3077 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Echinococcus multilocularis g protein coupled receptor 0.0102 0.3077 1
Brugia malayi hypothetical protein 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni amine GPCR 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus multilocularis neuropeptide Y receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Brugia malayi larval opioid receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Schistosoma mansoni opsin-like receptor 0.0102 0.3077 1
Echinococcus granulosus fmrfamide receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0102 0.3077 1
Echinococcus granulosus serotonin receptor 0.0102 0.3077 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0102 0.3077 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0102 0.3077 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0102 0.3077 0.1986
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus neuropeptides capa receptor 0.0102 0.3077 1
Brugia malayi AKH receptor 0.0102 0.3077 1
Brugia malayi follicle stimulating hormone receptor 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus granulosus rhodopsin orphan GPCR 0.0102 0.3077 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0102 0.3077 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0102 0.3077 1
Brugia malayi G protein-coupled receptor 0.0102 0.3077 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0102 0.3077 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.9794 1
Schistosoma mansoni histamine h1 receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus neuropeptide Y receptor 0.0102 0.3077 1
Schistosoma mansoni opsin-like receptor 0.0102 0.3077 1
Echinococcus granulosus neuropeptide Y receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus multilocularis neuropeptide receptor 0.0102 0.3077 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0102 0.3077 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0102 0.3077 1
Echinococcus granulosus tm gpcr rhodopsin 0.0102 0.3077 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0102 0.3077 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus multilocularis serotonin receptor 0.0102 0.3077 1
Echinococcus multilocularis neuropeptide s receptor 0.0102 0.3077 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1
Schistosoma mansoni amine GPCR 0.0102 0.3077 1
Echinococcus multilocularis neuropeptide receptor A26 0.0102 0.3077 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1
Schistosoma mansoni amine GPCR 0.0102 0.3077 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0102 0.3077 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0102 0.3077 1
Schistosoma mansoni amine GPCR 0.0102 0.3077 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Loa Loa (eye worm) melatonin receptor type 1A 0.0102 0.3077 0.1986
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0102 0.3077 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus g protein coupled receptor 0.0102 0.3077 1
Echinococcus multilocularis serotonin receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus multilocularis neuropeptide Y receptor 0.0102 0.3077 1
Brugia malayi ORL1-like opioid receptor 0.0102 0.3077 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0102 0.3077 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Echinococcus multilocularis sex peptide receptor 0.0102 0.3077 1
Schistosoma mansoni hypothetical protein 0.0102 0.3077 1
Echinococcus multilocularis fmrfamide receptor 0.0102 0.3077 1
Echinococcus granulosus neuropeptide FF receptor 2 0.0102 0.3077 1
Brugia malayi Melatonin receptor type 1A 0.0102 0.3077 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0102 0.3077 1
Brugia malayi hypothetical protein 0.0102 0.3077 1
Echinococcus multilocularis orexin receptor type 2 0.0102 0.3077 1
Brugia malayi sulfakinin receptor protein 0.0102 0.3077 1
Brugia malayi Serotonin receptor 0.0102 0.3077 1
Schistosoma mansoni neuropeptide F-like receptor 0.0102 0.3077 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus granulosus neuropeptide receptor 0.0102 0.3077 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus rhodopsin orphan GPCR 0.0102 0.3077 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0102 0.3077 1
Echinococcus multilocularis neuropeptide receptor 0.0102 0.3077 1
Schistosoma mansoni neuropeptide receptor 0.0102 0.3077 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0102 0.3077 1
Brugia malayi hypothetical protein 0.0102 0.3077 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0102 0.3077 0.1986
Brugia malayi hypothetical protein 0.0102 0.3077 1
Echinococcus multilocularis g protein coupled receptor 0.0102 0.3077 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0102 0.3077 1
Brugia malayi RE15519p 0.0102 0.3077 1
Brugia malayi hypothetical protein 0.0102 0.3077 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0102 0.3077 1
Schistosoma mansoni myosin xvIII 0.0102 0.3077 1
Schistosoma mansoni neuropeptide receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus neuropeptides capa receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Brugia malayi hypothetical protein 0.0102 0.3077 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0102 0.3077 1
Brugia malayi Dopamine receptor 0.0102 0.3077 1
Brugia malayi hypothetical protein 0.0102 0.3077 1
Echinococcus multilocularis allatostatin A receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Brugia malayi G protein-coupled receptor F59B2.13 0.0102 0.3077 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0102 0.3077 1
Onchocerca volvulus 0.0076 0.1413 0.0235
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0102 0.3077 0.1986
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0102 0.3077 1
Echinococcus multilocularis neuropeptides capa receptor 0.0102 0.3077 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus 7tm_1 domain containing protein 0.0102 0.3077 1
Echinococcus granulosus g-protein coupled receptor 0.0102 0.3077 1
Loa Loa (eye worm) neuropeptide F receptor 0.0102 0.3077 0.1986
Echinococcus multilocularis somatostatin receptor 0.0102 0.3077 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Brugia malayi putative neuropeptide receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus multilocularis fmrfamide receptor 0.0102 0.3077 1
Echinococcus granulosus neuropeptide receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0102 0.3077 1
Echinococcus granulosus G protein coupled receptor 139 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Onchocerca volvulus 0.0102 0.3077 0.2127
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus alpha 1A adrenergic receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni hypothetical protein 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Brugia malayi neuropeptide F receptor 0.0102 0.3077 1
Schistosoma mansoni neuropeptide receptor 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Schistosoma mansoni hypothetical protein 0.0102 0.3077 1
Echinococcus multilocularis g-protein coupled receptor 0.0102 0.3077 1
Echinococcus granulosus adenylate cyclase 9 0.0076 0.1413 0.4592
Echinococcus granulosus somatostatin receptor 0.0102 0.3077 1
Brugia malayi G-protein coupled receptor 0.0102 0.3077 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0102 0.3077 1
Echinococcus multilocularis g protein coupled receptor 0.0102 0.3077 1
Echinococcus granulosus tm gpcr rhodopsin 0.0102 0.3077 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0102 0.3077 1
Echinococcus multilocularis adenylate cyclase 9 0.0076 0.1413 0.4592
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Echinococcus granulosus sex peptide receptor 0.0102 0.3077 1
Echinococcus multilocularis G protein coupled receptor 139 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus neuropeptide receptor A26 0.0102 0.3077 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni amine GPCR 0.0102 0.3077 1
Schistosoma mansoni adenoreceptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus tm gpcr rhodopsin 0.0102 0.3077 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0102 0.3077 0.1986
Brugia malayi putative neuropeptide receptor NPR1 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Onchocerca volvulus 0.0102 0.3077 0.2127
Onchocerca volvulus Neuropeptide F receptor homolog 0.0102 0.3077 0.2127
Echinococcus granulosus rhodopsin orphan GPCR 0.0102 0.3077 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0102 0.3077 1
Loa Loa (eye worm) neuropeptide F receptor 0.0102 0.3077 0.1986
Echinococcus granulosus rhodopsin orphan GPCR 0.0102 0.3077 1
Schistosoma mansoni biogenic amine receptor 0.0102 0.3077 1
Brugia malayi neuropeptide F receptor 0.0102 0.3077 1
Echinococcus multilocularis neuropeptides capa receptor 0.0102 0.3077 1
Echinococcus granulosus neuropeptide s receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Brugia malayi G-protein coupled receptor 0.0102 0.3077 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0102 0.3077 1
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0076 0.1413 0.0235
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus 7TM GPCR rhodopsin 0.0102 0.3077 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0102 0.3077 1
Schistosoma mansoni neuropeptide F-like receptor 0.0102 0.3077 1
Loa Loa (eye worm) G-protein coupled receptor 0.0102 0.3077 0.1986
Brugia malayi hypothetical protein 0.0102 0.3077 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0102 0.3077 1
Schistosoma mansoni neuropeptide receptor 0.0102 0.3077 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.0102 0.3077 1
Brugia malayi Serotonin receptor 0.0102 0.3077 1
Brugia malayi Dopamine receptor protein 2 0.0102 0.3077 1
Schistosoma mansoni opsin-like receptor 0.0102 0.3077 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0102 0.3077 0.2127
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0102 0.3077 0.1986
Onchocerca volvulus 0.0102 0.3077 0.2127
Schistosoma mansoni biogenic amine receptor 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0102 0.3077 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0102 0.3077 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus hypothetical protein 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Loa Loa (eye worm) TYRA-2 protein 0.0102 0.3077 0.1986
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0102 0.3077 1
Brugia malayi Dopamine receptor protein 1 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Echinococcus granulosus dro:myosuppressin receptor 0.0102 0.3077 1
Echinococcus granulosus g protein coupled receptor 0.0102 0.3077 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Onchocerca volvulus 0.0102 0.3077 0.2127
Brugia malayi hypothetical protein 0.0102 0.3077 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0102 0.3077 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1
Loa Loa (eye worm) G-protein coupled receptor 0.0102 0.3077 0.1986
Echinococcus granulosus g protein coupled receptor 0.0102 0.3077 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.3077 0.1986
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0102 0.3077 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0102 0.3077 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0102 0.3077 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0102 0.3077 1
Schistosoma mansoni hypothetical protein 0.0102 0.3077 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0102 0.3077 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0102 0.3077 1
Schistosoma mansoni biogenic amine receptor 0.0102 0.3077 1
Brugia malayi GnHR receptor homolog 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0102 0.3077 1
Onchocerca volvulus 0.0102 0.3077 0.2127
Onchocerca volvulus 0.0102 0.3077 0.2127
Echinococcus granulosus orexin receptor type 2 0.0102 0.3077 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0102 0.3077 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.72 umol/L Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTT assay ChEMBL. 25171780

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25171780

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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