Detailed information for compound 1751555

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 719.263 | Formula: C35H44ClFN4O7S
  • H donors: 3 H acceptors: 5 LogP: 5.23 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@H](C)[C@H](OCCCC[C@@H](Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1ccc(cc1)Cl)C)CN(C(=O)Nc1ccc(cc1)F)C)C
  • InChi: 1S/C35H44ClFN4O7S/c1-23-20-41(24(2)22-42)34(43)31-19-29(39-49(45,46)30-15-8-26(36)9-16-30)14-17-32(31)48-25(3)7-5-6-18-47-33(23)21-40(4)35(44)38-28-12-10-27(37)11-13-28/h8-17,19,23-25,33,39,42H,5-7,18,20-22H2,1-4H3,(H,38,44)/t23-,24-,25-,33+/m0/s1
  • InChiKey: FFJPSURNVMPYDI-FMNMDZGISA-N  


Substructure search Similarity search

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 granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0056 0.0189
Echinococcus granulosus FTZ F1 alpha 0.0412 0.0846 0.2878
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0412 0.0846 0.0888
Schistosoma mansoni nuclear receptor 0.0194 0.0374 0.0909
Brugia malayi hypothetical protein 0.0194 0.0374 0.0393
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0412 0.0846 0.2878
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0028 0.0095
Brugia malayi nuclear hormone receptor 0.4418 0.9528 1
Echinococcus granulosus GPCR family 2 0.0047 0.0056 0.0189
Schistosoma mansoni RAR-like nuclear receptor 0.0412 0.0846 0.2056
Brugia malayi Cyclin C 0.1921 0.4116 0.432
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0412 0.0846 0.2056
Onchocerca volvulus 0.0291 0.0583 0.0556
Loa Loa (eye worm) steroid hormone receptor 0.0412 0.0846 0.0888
Echinococcus granulosus Nuclear hormone receptor HR96 0.0194 0.0374 0.1273
Echinococcus multilocularis cyclin 0.0954 0.2019 0.2319
Schistosoma mansoni hypothetical protein 0.0047 0.0056 0.0135
Brugia malayi hypothetical protein 0.0239 0.047 0.0493
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0954 0.2019 0.2319
Entamoeba histolytica hypothetical protein 0.0145 0.0266 0.1298
Onchocerca volvulus 0.0194 0.0374 0.0347
Echinococcus granulosus ecdysone induced protein 78C 0.0412 0.0846 0.2878
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0412 0.0846 0.0972
Brugia malayi nuclear receptor NHR-88 0.0194 0.0374 0.0393
Brugia malayi hypothetical protein 0.0145 0.0266 0.0279
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0056 0.0058
Loa Loa (eye worm) hypothetical protein 0.0047 0.0056 0.0058
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0056 0.0064
Brugia malayi Nuclear hormone receptor E75 0.0194 0.0374 0.0393
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0412 0.0846 0.0888
Loa Loa (eye worm) hypothetical protein 0.0035 0.0028 0.0029
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0412 0.0846 0.2056
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Brugia malayi orphan nuclear receptor NR2E1 0.0194 0.0374 0.0393
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0145 0.0266 0.0305
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0412 0.0846 0.0888
Brugia malayi Protein kinase domain containing protein 0.1378 0.294 0.3085
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0412 0.0846 0.2878
Onchocerca volvulus Protein ultraspiracle homolog 0.0412 0.0846 0.0821
Brugia malayi nuclear hormone receptor 0.0412 0.0846 0.0888
Schistosoma mansoni hypothetical protein 0.0047 0.0056 0.0135
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0056 0.0058
Loa Loa (eye worm) gastrulation defective protein 1 0.1373 0.2929 0.3074
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0194 0.0374 0.043
Brugia malayi nuclear receptor RXR 0.0194 0.0374 0.0393
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0412 0.0846 0.2056
Onchocerca volvulus 0.0194 0.0374 0.0347
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0412 0.0846 0.0888
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0218 0.0425 0.1032
Loa Loa (eye worm) CMGC/CDK/CDK8 protein kinase 0.1378 0.294 0.3085
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0028 1
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.4039 0.8707 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0412 0.0846 0.0821
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0242 0.0476 0.05
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0412 0.0846 0.2878
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0412 0.0846 0.0888
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.047 0.0539
Brugia malayi steroid hormone receptor 0.0412 0.0846 0.0888
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0412 0.0846 0.0888
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0412 0.0846 0.0888
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.0025 0.0085
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0194 0.0374 0.043
Brugia malayi latrophilin 2 splice variant baaae 0.0103 0.0175 0.0184
Entamoeba histolytica hypothetical protein 0.0145 0.0266 0.1298
Echinococcus multilocularis GPCR, family 2 0.0047 0.0056 0.0064
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0412 0.0846 0.2056
Brugia malayi Pax transcription factor protein 2 0.0291 0.0583 0.0611
Echinococcus multilocularis cyclin dependent kinase 19 0.1378 0.294 0.3376
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Brugia malayi ecdysone receptor 0.0194 0.0374 0.0393
Schistosoma mansoni nuclear hormone receptor 0.0194 0.0374 0.0909
Schistosoma mansoni nuclear hormone receptor 0.0412 0.0846 0.2056
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0412 0.0846 0.0888
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0412 0.0846 0.0888
Schistosoma mansoni hypothetical protein 0.0167 0.0315 0.0764
Brugia malayi Nuclear hormone receptor-like 1 0.0218 0.0425 0.0446
Brugia malayi hypothetical protein 0.0194 0.0374 0.0393
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0194 0.0374 0.1273
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0194 0.0374 0.043
Echinococcus multilocularis FTZ F1 alpha 0.0412 0.0846 0.0972
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0028 0.0032
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.047 0.1598
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0194 0.0374 0.0909
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.015 0.0278 0.0292
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0056 0.0064
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0218 0.0425 0.0446
Schistosoma mansoni survival motor neuron protein 0.0049 0.0058 0.0141
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0412 0.0846 0.2056
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0412 0.0846 0.2878
Schistosoma mansoni hypothetical protein 0.0167 0.0315 0.0764
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0194 0.0374 0.0909
Loa Loa (eye worm) hypothetical protein 0.0218 0.0425 0.0446
Echinococcus multilocularis ecdysone induced protein 78C 0.0412 0.0846 0.0972
Onchocerca volvulus 0.0275 0.0549 0.0522
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0412 0.0846 0.2878
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0028 0.0068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0412 0.0846 0.0888
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0412 0.0846 0.0972
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0412 0.0846 0.0972
Brugia malayi ecdysteroid receptor 0.0412 0.0846 0.0888
Loa Loa (eye worm) cyclin C 0.1921 0.4116 0.432
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0028 0.0068
Schistosoma mansoni eyes absent homolog 0.009 0.0147 0.0357
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0028 0.0068
Schistosoma mansoni retinoic acid receptor RXR 0.0412 0.0846 0.2056
Schistosoma mansoni hypothetical protein 0.0047 0.0056 0.0135
Schistosoma mansoni thyroid hormone receptor 0.0412 0.0846 0.2056
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0194 0.0374 0.0393
Entamoeba histolytica cyclin C, putative 0.0968 0.2049 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.0175 0.0184
Brugia malayi tailless protein 0.0194 0.0374 0.0393
Brugia malayi hypothetical protein 0.0218 0.0425 0.0446
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0412 0.0846 0.0972
Loa Loa (eye worm) hypothetical protein 0.009 0.0147 0.0154
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Echinococcus granulosus cyclin dependent kinase 19 0.1378 0.294 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0412 0.0846 0.2056
Echinococcus granulosus Nuclear hormone receptor HR96 0.0194 0.0374 0.1273
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0412 0.0846 0.0888
Schistosoma mansoni hypothetical protein 0.0049 0.0058 0.0141
Schistosoma mansoni steroid hormone receptor ad4bp 0.0412 0.0846 0.2056
Schistosoma mansoni nuclear receptor nhr-48 0.0194 0.0374 0.0909
Schistosoma mansoni zinc finger protein 0.0194 0.0374 0.0909
Loa Loa (eye worm) hypothetical protein 0.009 0.0147 0.0154
Schistosoma mansoni hypothetical protein 0.0103 0.0175 0.0425
Brugia malayi nuclear hormone receptor family member odr-7 0.0194 0.0374 0.0393
Brugia malayi Pre-SET motif family protein 0.0242 0.0476 0.05
Loa Loa (eye worm) pax transcription factor protein 2 0.0291 0.0583 0.0611
Loa Loa (eye worm) hypothetical protein 0.0218 0.0425 0.0446
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Echinococcus multilocularis nuclear receptor nhr 48 0.0194 0.0374 0.043
Loa Loa (eye worm) DR-78 0.0194 0.0374 0.0393
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Brugia malayi conserved hypotetical protein 0.0194 0.0374 0.0393
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0412 0.0846 0.0888
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0194 0.0374 0.043
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0412 0.0846 0.0972
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0412 0.0846 0.0888
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0412 0.0846 0.0972
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0412 0.0846 0.0888
Plasmodium vivax SET domain protein, putative 0.0035 0.0028 1
Schistosoma mansoni g1/s-specific cyclin C 0.1921 0.4116 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0412 0.0846 0.0888
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0954 0.2019 0.6869
Schistosoma mansoni serine/threonine protein kinase 0.1378 0.294 0.7142
Brugia malayi Nuclear hormone receptor-like 1 0.0412 0.0846 0.0888
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0412 0.0846 0.2878
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0058 0.0061
Brugia malayi nuclear hormone receptor family member nhr-6 0.0194 0.0374 0.0393
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0194 0.0374 0.0347
Brugia malayi Pre-SET motif family protein 0.0035 0.0028 0.0029
Loa Loa (eye worm) hypothetical protein 0.0218 0.0425 0.0446
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0056 0.0189
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0412 0.0846 0.0888
Schistosoma mansoni nuclear receptor 0.0194 0.0374 0.0909
Brugia malayi Calcitonin receptor-like protein seb-1 0.015 0.0278 0.0292
Echinococcus granulosus nuclear receptor nhr 48 0.0194 0.0374 0.1273
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0412 0.0846 0.0888
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Echinococcus granulosus geminin 0.0167 0.0315 0.107
Loa Loa (eye worm) hypothetical protein 0.4224 0.9107 0.9558
Trichomonas vaginalis set domain proteins, putative 0.0275 0.0549 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0218 0.0425 0.1445
Schistosoma mansoni coup transcription factor 0.0412 0.0846 0.2056
Loa Loa (eye worm) pigment dispersing factor receptor c 0.015 0.0278 0.0292
Echinococcus granulosus thyroid hormone receptor alpha 0.0194 0.0374 0.1273
Echinococcus granulosus cyclin 0.0954 0.2019 0.6869
Brugia malayi Nuclear hormone receptor E75 0.0194 0.0374 0.0393
Loa Loa (eye worm) hypothetical protein 0.015 0.0278 0.0292
Schistosoma mansoni transcription factor LCR-F1 0.0145 0.0266 0.0646
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0412 0.0846 0.0888
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0412 0.0846 0.2056
Echinococcus multilocularis geminin 0.0167 0.0315 0.0361
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0218 0.0425 0.0488
Loa Loa (eye worm) hypothetical protein 0.0239 0.047 0.0493
Schistosoma mansoni hypothetical protein 0.0145 0.0266 0.0646
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0 0.5
Entamoeba histolytica hypothetical protein 0.0145 0.0266 0.1298
Brugia malayi Steroid receptor seven-up type 2 0.0412 0.0846 0.0888
Brugia malayi photoreceptor-specific nuclear receptor 0.0412 0.0846 0.0888
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0028 0.0068
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0412 0.0846 0.0888
Schistosoma mansoni hypothetical protein 0.0047 0.0056 0.0135
Echinococcus multilocularis thyroid hormone receptor alpha 0.0412 0.0846 0.0972
Brugia malayi nuclear receptor NHR-88 0.0412 0.0846 0.0888
Onchocerca volvulus 0.0412 0.0846 0.0821
Loa Loa (eye worm) nuclear hormone receptor 0.0194 0.0374 0.0393
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0194 0.0374 0.043
Onchocerca volvulus 0.0049 0.0058 0.003
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0194 0.0374 0.1273
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0218 0.0425 0.1032
Brugia malayi nuclear receptor NHR-67 0.0194 0.0374 0.0393
Loa Loa (eye worm) hypothetical protein 0.0218 0.0425 0.0446
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0028 0.0032
Loa Loa (eye worm) cyclin domain-containing protein 0.0954 0.2019 0.2119
Brugia malayi hypothetical protein 0.009 0.0147 0.0154
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0194 0.0374 0.0347
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0218 0.0425 0.0446
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Schistosoma mansoni nuclear hormone receptor 0.0194 0.0374 0.0909
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0412 0.0846 0.0888
Entamoeba histolytica hypothetical protein 0.0145 0.0266 0.1298
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0954 0.2019 0.2119
Loa Loa (eye worm) hypothetical protein 0.0412 0.0846 0.0888
Brugia malayi Nuclear hormone receptor-like 1 0.0218 0.0425 0.0446
Loa Loa (eye worm) nuclear receptor nhr-7B 0.4418 0.9528 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0056 0.0058
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Brugia malayi nuclear receptor RXR 0.0218 0.0425 0.0446
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0412 0.0846 0.2878
Brugia malayi hypothetical protein 0.0218 0.0425 0.0446
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0145 0.0266 0.0905
Loa Loa (eye worm) hypothetical protein 0.0194 0.0374 0.0393
Loa Loa (eye worm) nuclear receptor NHR-67 0.0194 0.0374 0.0393

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 30.58 uM PubChem BioAssay. HEK293 Cytotoxicity Assay Measured in Cell-Based System Using Plate Reader - 7071-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference

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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