Detailed information for compound 429759

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 643.708 | Formula: C34H38FN7O5
  • H donors: 1 H acceptors: 3 LogP: 3.79 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)ccc1N(C(c1nc2ccccc2c(=O)n1N1CCN(CC1)C(=O)N1CCCC1)C)C(=O)Nc1ccc(cc1)F
  • InChi: 1S/C34H38FN7O5/c1-23(41(29-15-14-26(46-2)22-30(29)47-3)33(44)36-25-12-10-24(35)11-13-25)31-37-28-9-5-4-8-27(28)32(43)42(31)40-20-18-39(19-21-40)34(45)38-16-6-7-17-38/h4-5,8-15,22-23H,6-7,16-21H2,1-3H3,(H,36,44)
  • InChiKey: LEUMQVNIJMAQGR-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0082 1 1
Brugia malayi Dopamine receptor protein 1 0.0082 1 1
Schistosoma mansoni hypothetical protein 0.0082 1 1
Echinococcus multilocularis orexin receptor type 2 0.0082 1 1
Trypanosoma cruzi cyclin 6, putative 0.0014 0.0486 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.0082 1 1
Schistosoma mansoni amine GPCR 0.0082 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0082 1 1
Brugia malayi G-protein coupled receptor 0.0082 1 1
Brugia malayi putative neuropeptide receptor 0.0082 1 1
Echinococcus granulosus g protein coupled receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.4706 0.4436
Echinococcus granulosus hypothetical protein 0.0082 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Brugia malayi GnHR receptor homolog 0.0082 1 1
Trichomonas vaginalis ras-dva small GTPase, putative 0.0045 0.4706 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus multilocularis serotonin receptor 0.0082 1 1
Echinococcus multilocularis neuropeptide receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni myosin xvIII 0.0082 1 1
Echinococcus multilocularis somatostatin receptor 0.0082 1 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0082 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0082 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0082 1 1
Echinococcus granulosus allatostatin A receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0014 0.0486 0.5
Trypanosoma cruzi cyclin, putative 0.0014 0.0486 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0014 0.0486 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0082 1 1
Giardia lamblia Cyclin A 0.0014 0.0486 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) Ras protein let-60 0.0045 0.4706 0.4436
Echinococcus granulosus neuropeptide receptor A26 0.0082 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus neuropeptide receptor 0.0082 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Echinococcus multilocularis allatostatin A receptor 0.0082 1 1
Schistosoma mansoni amine GPCR 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Echinococcus granulosus serotonin receptor 0.0082 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0082 1 1
Echinococcus granulosus neuropeptide s receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni biogenic amine receptor 0.0082 1 1
Echinococcus granulosus somatostatin receptor 0.0082 1 1
Echinococcus granulosus g protein coupled receptor 0.0082 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0082 1 1
Brugia malayi Dopamine receptor 0.0082 1 1
Brugia malayi sulfakinin receptor protein 0.0082 1 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0082 1 1
Echinococcus multilocularis sex peptide receptor 0.0082 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0082 1 1
Schistosoma mansoni histamine h1 receptor 0.0082 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0082 1 1
Schistosoma mansoni amine GPCR 0.0082 1 1
Schistosoma mansoni opsin-like receptor 0.0082 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0082 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0082 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0082 1 1
Giardia lamblia Hypothetical protein 0.0014 0.0486 0.5
Entamoeba histolytica ras-1, putative 0.0045 0.4706 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0082 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0082 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0082 1 1
Brugia malayi Dopamine receptor protein 2 0.0082 1 1
Trypanosoma cruzi cyclin, putative 0.0014 0.0486 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0082 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0082 1 1
Brugia malayi Ras protein let-60 0.0045 0.4706 0.4436
Trichomonas vaginalis rap1 and, putative 0.0045 0.4706 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0082 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0082 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0082 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Schistosoma mansoni neuropeptide receptor 0.0082 1 1
Echinococcus granulosus sex peptide receptor 0.0082 1 1
Echinococcus granulosus neuropeptide receptor 0.0082 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Schistosoma mansoni amine GPCR 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Brugia malayi RE15519p 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0082 1 1
Echinococcus granulosus alpha 1A adrenergic receptor 0.0082 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0082 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Brugia malayi follicle stimulating hormone receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0082 1 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0082 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus multilocularis fmrfamide receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Brugia malayi AKH receptor 0.0082 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.0082 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0082 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0082 1 1
Schistosoma mansoni hypothetical protein 0.0082 1 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.0082 1 1
Echinococcus granulosus G protein coupled receptor 139 0.0082 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0082 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Echinococcus multilocularis g protein coupled receptor 0.0082 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.0082 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0082 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0082 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0082 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0082 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0014 0.0486 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Leishmania major cyclin 0.0014 0.0486 0.5
Brugia malayi hypothetical protein 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Brugia malayi Serotonin receptor 0.0082 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni hypothetical protein 0.0082 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0082 1 1
Brugia malayi neuropeptide F receptor 0.0082 1 1
Echinococcus multilocularis g protein coupled receptor 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Brugia malayi G-protein coupled receptor 0.0082 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0082 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0082 1 1
Brugia malayi G protein-coupled receptor 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0082 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0082 1 1
Echinococcus granulosus ras gtpase 0.0045 0.4706 0.4436
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Echinococcus multilocularis g protein coupled receptor 0.0082 1 1
Echinococcus multilocularis fmrfamide receptor 0.0082 1 1
Brugia malayi Ras-related protein R-Ras2 0.0045 0.4706 0.4436
Brugia malayi Tachykinin-like peptides receptor 99D 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0082 1 1
Trichomonas vaginalis ral, putative 0.0045 0.4706 1
Entamoeba histolytica Ras family GTPase 0.0045 0.4706 1
Loa Loa (eye worm) neuropeptide F receptor 0.0082 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0082 1 1
Loa Loa (eye worm) TYRA-2 protein 0.0082 1 1
Schistosoma mansoni biogenic amine receptor 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Schistosoma mansoni adenoreceptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0082 1 1
Echinococcus granulosus fmrfamide receptor 0.0082 1 1
Schistosoma mansoni amine GPCR 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) melatonin receptor type 1A 0.0082 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Brugia malayi putative neuropeptide receptor NPR1 0.0082 1 1
Brugia malayi Melatonin receptor type 1A 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Schistosoma mansoni biogenic amine receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Brugia malayi larval opioid receptor 0.0082 1 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0082 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0082 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus dro:myosuppressin receptor 0.0082 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Plasmodium falciparum cyclin 0.0014 0.0486 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0082 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Brugia malayi neuropeptide F receptor 0.0082 1 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus g-protein coupled receptor 0.0082 1 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0082 1 1
Echinococcus multilocularis serotonin receptor 0.0082 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0082 1 1
Echinococcus multilocularis ras gtpase 0.0045 0.4706 0.4436
Brugia malayi ORL1-like opioid receptor 0.0082 1 1
Schistosoma mansoni neuropeptide receptor 0.0082 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0082 1 1
Echinococcus granulosus g protein coupled receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni neuropeptide receptor 0.0082 1 1
Echinococcus multilocularis g-protein coupled receptor 0.0082 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0082 1 1
Schistosoma mansoni neuropeptide receptor 0.0082 1 1
Schistosoma mansoni hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni opsin-like receptor 0.0082 1 1
Trypanosoma brucei mitotic cyclin 6 0.0014 0.0486 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0082 1 1
Toxoplasma gondii hypothetical protein 0.0011 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Schistosoma mansoni opsin-like receptor 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0082 1 1
Entamoeba histolytica Ras family GTPase 0.0045 0.4706 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Trichomonas vaginalis dexras1, putative 0.0045 0.4706 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.0082 1 1
Onchocerca volvulus 0.0082 1 1
Brugia malayi Serotonin receptor 0.0082 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0082 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0082 1 1
Trichomonas vaginalis GTP-binding protein rit, putative 0.0045 0.4706 1
Echinococcus multilocularis neuropeptide receptor 0.0082 1 1
Brugia malayi hypothetical protein 0.0082 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0082 1 1
Echinococcus granulosus orexin receptor type 2 0.0082 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0082 1 1
Trichomonas vaginalis rheb, putative 0.0045 0.4706 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Protein binding in Sprague-Dawley rat serum ChEMBL. 17350259
Activity (functional) < 0.03 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida glabrata YEM19 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259
Activity (functional) = 0.0625 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida albicans YEM15 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259
Activity (functional) = 0.0625 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida albicans YEM15 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259
Stabilty (ADMET) = 0 % Stability in Sprague-Dawley rat hepatocyte after 24 hrs ChEMBL. 17350259

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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