Detailed information for compound 1815867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1044.07 | Formula: C59H46Cl2F2N6O2S2
  • H donors: 0 H acceptors: 0 LogP: 14.97 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1C1SC2C(=NN(C2c2ccc(cc2)F)c2ccccc2)N1c1ccc(cc1)Cl)Cc1ccc(c(c1)C1SC2C(=NN(C2c2ccc(cc2)F)c2ccccc2)N1c1ccc(cc1)Cl)OC
  • InChi: 1S/C59H46Cl2F2N6O2S2/c1-70-50-31-13-36(34-48(50)58-66(44-27-19-40(60)20-28-44)56-54(72-58)52(38-15-23-42(62)24-16-38)68(64-56)46-9-5-3-6-10-46)33-37-14-32-51(71-2)49(35-37)59-67(45-29-21-41(61)22-30-45)57-55(73-59)53(39-17-25-43(63)26-18-39)69(65-57)47-11-7-4-8-12-47/h3-32,34-35,52-55,58-59H,33H2,1-2H3
  • InChiKey: NCLMBQLVULTYND-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
Schistosoma mansoni biogenic amine (5HT) receptor 0.002 0.0428 0.5
Echinococcus granulosus neuropeptides capa receptor 0.002 0.0428 0.5
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.002 0.0428 0.5
Schistosoma mansoni biogenic amine receptor 0.002 0.0428 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0033 0.2116 0.2574
Echinococcus multilocularis neuropeptide receptor A26 0.002 0.0428 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Echinococcus granulosus hypothetical protein 0.002 0.0428 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.002 0.0428 0.5
Schistosoma mansoni peptide (allatostatin)-like receptor 0.002 0.0428 0.5
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.002 0.0428 0.5
Echinococcus multilocularis serotonin receptor 0.002 0.0428 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.002 0.0428 0.5
Schistosoma mansoni amine GPCR 0.002 0.0428 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.002 0.0428 0.5
Echinococcus granulosus neuropeptide Y receptor 0.002 0.0428 0.5
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.002 0.0428 0.5
Echinococcus multilocularis neuropeptide s receptor 0.002 0.0428 0.5
Schistosoma mansoni neuropeptide receptor 0.002 0.0428 0.5
Loa Loa (eye worm) fatty acid synthase 0.0051 0.4253 0.466
Schistosoma mansoni biogenic amine (dopamine) receptor 0.002 0.0428 0.5
Echinococcus granulosus g protein coupled receptor 0.002 0.0428 0.5
Echinococcus granulosus somatostatin receptor 0.002 0.0428 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.002 0.0428 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Schistosoma mansoni neuropeptide receptor 0.002 0.0428 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0036 0.2515 0.3708
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Schistosoma mansoni biogenic amine receptor 0.002 0.0428 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.002 0.0428 0.5
Echinococcus granulosus alpha 1A adrenergic receptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0048 0.3922 0.5254
Echinococcus multilocularis alpha 1A adrenergic receptor 0.002 0.0428 0.5
Schistosoma mansoni alpha-1 adrenergic receptor 0.002 0.0428 0.5
Echinococcus granulosus g protein coupled receptor 0.002 0.0428 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.002 0.0428 0.5
Schistosoma mansoni biogenic amine (dopamine) receptor 0.002 0.0428 0.5
Echinococcus multilocularis fmrfamide receptor 0.002 0.0428 0.5
Echinococcus multilocularis neuropeptide receptor 0.002 0.0428 0.5
Schistosoma mansoni amine GPCR 0.002 0.0428 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.1557 0.1375
Echinococcus granulosus tachykinin peptides receptor 99D 0.002 0.0428 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0051 0.4337 0.581
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.002 0.0428 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.002 0.0428 0.5
Echinococcus granulosus peptide allatostatin:somatostatin 0.002 0.0428 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.002 0.0428 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0051 0.4337 0.581
Schistosoma mansoni amine GPCR 0.002 0.0428 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0054 0.473 0.6337
Echinococcus multilocularis biogenic amine (5HT) receptor 0.002 0.0428 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0077 0.7465 1
Echinococcus granulosus allatostatin A receptor 0.002 0.0428 0.5
Echinococcus granulosus G protein coupled receptor 139 0.002 0.0428 0.5
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.002 0.0428 0.5
Echinococcus granulosus neuropeptide receptor A26 0.002 0.0428 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0428 0.5
Schistosoma mansoni neuropeptide f receptor 76f 0.002 0.0428 0.5
Schistosoma mansoni neuropeptide F-like receptor 0.002 0.0428 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0054 0.473 0.6337
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0054 0.473 0.6337
Echinococcus multilocularis sex peptide receptor 0.002 0.0428 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.002 0.0428 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.002 0.0428 0.5
Echinococcus multilocularis g protein coupled receptor 0.002 0.0428 0.5
Brugia malayi AMP-binding enzyme family protein 0.0048 0.3922 0.365
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.002 0.0428 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis g-protein coupled receptor 0.002 0.0428 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4337 0.581
Echinococcus multilocularis dro:myosuppressin receptor 0.002 0.0428 0.5
Echinococcus granulosus serotonin receptor 0.002 0.0428 0.5
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.002 0.0428 0.5
Mycobacterium ulcerans polyketide synthase Pks9 0.0034 0.2195 0.2941
Schistosoma mansoni biogenic amine (dopamine) receptor 0.002 0.0428 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4337 0.581
Onchocerca volvulus 0.0048 0.3922 0.3888
Echinococcus granulosus orexin receptor type 2 0.002 0.0428 0.5
Echinococcus multilocularis fmrfamide receptor 0.002 0.0428 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0041 0.3102 0.4155
Schistosoma mansoni hypothetical protein 0.002 0.0428 0.5
Echinococcus multilocularis G protein coupled receptor 139 0.002 0.0428 0.5
Echinococcus granulosus neuropeptide receptor 0.002 0.0428 0.5
Schistosoma mansoni adenoreceptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0051 0.4337 0.581
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.002 0.0428 0.5
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.002 0.0428 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.002 0.0428 0.5
Onchocerca volvulus 0.0089 0.9021 0.9563
Loa Loa (eye worm) hypothetical protein 0.0086 0.8637 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.473 0.6337
Echinococcus granulosus neuropeptide FF receptor 2 0.002 0.0428 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0041 0.3102 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0034 0.2195 0.2941
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Schistosoma mansoni amine GPCR 0.002 0.0428 0.5
Echinococcus granulosus 7TM GPCR rhodopsin 0.002 0.0428 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.4337 0.581
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.002 0.0428 0.5
Echinococcus granulosus 7tm_1 domain containing protein 0.002 0.0428 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.002 0.0428 0.5
Schistosoma mansoni growth hormone secretagogue receptor 0.002 0.0428 0.5
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0051 0.4337 0.4084
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4337 0.581
Mycobacterium ulcerans polyketide synthase 0.0054 0.473 0.6337
Schistosoma mansoni amine GPCR 0.002 0.0428 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.002 0.0428 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0077 0.7465 1
Schistosoma mansoni biogenic amine receptor 0.002 0.0428 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0041 0.3102 0.4155
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.002 0.0428 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0037 0.2556 0.3424
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0042 0.3185 0.4267
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis allatostatin A receptor 0.002 0.0428 0.5
Mycobacterium ulcerans thioesterase TesA 0.0043 0.3283 0.4398
Echinococcus multilocularis somatostatin receptor 0.002 0.0428 0.5
Mycobacterium ulcerans polyketide synthase 0.0051 0.4337 0.581
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.002 0.0428 0.5
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.002 0.0428 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.002 0.0428 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.002 0.0428 0.5
Echinococcus granulosus g protein coupled receptor 0.002 0.0428 0.5
Echinococcus granulosus sex peptide receptor 0.002 0.0428 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.002 0.0428 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0054 0.473 0.6337
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0021 0.0571 0.0765
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0043 0.3283 0.4398
Loa Loa (eye worm) acyl carrier protein 0.0024 0.0922 0.0601
Echinococcus multilocularis neuropeptide receptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0029 0.1609 0.2155
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0077 0.7465 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0018 0.0188 0.0251
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.473 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks2 0.005 0.4144 0.5551
Echinococcus multilocularis neuropeptides capa receptor 0.002 0.0428 0.5
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.002 0.0428 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.002 0.0428 0.5
Schistosoma mansoni opsin-like receptor 0.002 0.0428 0.5
Schistosoma mansoni neuropeptide receptor 0.002 0.0428 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0043 0.3283 0.4398
Echinococcus granulosus rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.002 0.0428 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.005 0.4144 0.5551
Schistosoma mansoni hypothetical protein 0.002 0.0428 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0034 0.2195 0.2941
Schistosoma mansoni rhodopsin-like orphan GPCR 0.002 0.0428 0.5
Echinococcus granulosus neuropeptide Y receptor 0.002 0.0428 0.5
Echinococcus granulosus neuropeptide s receptor 0.002 0.0428 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.002 0.0428 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0428 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0092 0.9413 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.4337 0.581
Mycobacterium leprae Polyketide synthase Pks13 0.0077 0.7465 1
Echinococcus multilocularis orexin receptor type 2 0.002 0.0428 0.5
Echinococcus granulosus fmrfamide receptor 0.002 0.0428 0.5
Echinococcus granulosus neuropeptides capa receptor 0.002 0.0428 0.5
Schistosoma mansoni opsin-like receptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0054 0.473 0.6337
Mycobacterium ulcerans thioesterase 0.0043 0.3283 0.4398
Toxoplasma gondii type I fatty acid synthase, putative 0.0054 0.473 1
Echinococcus multilocularis g protein coupled receptor 0.002 0.0428 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0051 0.4337 0.581
Schistosoma mansoni histamine h1 receptor 0.002 0.0428 0.5
Schistosoma mansoni opsin-like receptor 0.002 0.0428 0.5
Schistosoma mansoni myosin xvIII 0.002 0.0428 0.5
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.002 0.0428 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.002 0.0428 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.002 0.0428 0.5
Echinococcus multilocularis g protein coupled receptor 0.002 0.0428 0.5
Echinococcus granulosus g-protein coupled receptor 0.002 0.0428 0.5
Echinococcus granulosus neuropeptide receptor 0.002 0.0428 0.5
Echinococcus multilocularis serotonin receptor 0.002 0.0428 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.002 0.0428 0.5
Schistosoma mansoni neuropeptide receptor 0.002 0.0428 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0054 0.473 0.6337
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.002 0.0428 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.002 0.0428 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0048 0.3922 0.4256

Activities

Activity type Activity value Assay description Source Reference
LD50 (functional) = 650 ppm Nematicidal activity against Caenorhabditis elegans assessed as immobility ChEMBL. 19571412
MBC (functional) = 6.25 ug ml-1 Antifungal activity against Candida albicans ATCC 10231 assessed as growth inhibition at 37 degC for 48 hr ChEMBL. 19571412

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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