Detailed information for compound 1206037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.977 | Formula: C25H22ClN3O6S
  • H donors: 3 H acceptors: 6 LogP: 4.41 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)CCNS(=O)(=O)C(c1nc2c(o1)cccc2)Cc1ccc(cc1)NC(=O)C(=O)O
  • InChi: 1S/C25H22ClN3O6S/c26-18-9-5-16(6-10-18)13-14-27-36(33,34)22(24-29-20-3-1-2-4-21(20)35-24)15-17-7-11-19(12-8-17)28-23(30)25(31)32/h1-12,22,27H,13-15H2,(H,28,30)(H,31,32)
  • InChiKey: DGAHPCXPAOSKOU-UHFFFAOYSA-N  


Substructure search Similarity search

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 0.0013 0.0554 0.0729
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0029 0.0029
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0882 0.1125
Schistosoma mansoni steroid hormone receptor ad4bp 0.0008 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0016 0.0882 0.116
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4601 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.4601 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0008 0.0029 0.0037
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0008 0.0029 0.0038
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0882 0.1125
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0346 0.0346
Brugia malayi bZIP transcription factor family protein 0.0084 0.7837 1
Schistosoma mansoni lamin 0.0027 0.2055 0.2055
Loa Loa (eye worm) hypothetical protein 0.0011 0.0346 0.0456
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.1541 0.1967
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.1541 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0008 0.0029 0.0038
Schistosoma mansoni RAR-like nuclear receptor 0.0008 0.0029 0.0029
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.3024 0.3859
Brugia malayi Cytochrome P450 family protein 0.0011 0.0339 0.0433
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.4601 1
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.4601 0.5871
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0882 0.1125
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0029 0.0037
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0008 0.0029 0.0029
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0606 0.0773
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.2055 0.2703
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0008 0.0029 0.0037
Schistosoma mansoni ap endonuclease 0.0022 0.1541 0.1541
Brugia malayi photoreceptor-specific nuclear receptor 0.0008 0.0029 0.0037
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0008 0.0029 0.0029
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0008 0.0029 0.0037
Schistosoma mansoni hypothetical protein 0.0068 0.6229 0.6229
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0008 0.0029 0.0038
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0008 0.0029 0.0038
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0008 0.0029 0.0029
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.1541 0.1967
Toxoplasma gondii exonuclease III APE 0.0022 0.1541 0.282
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.4601 1
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.4601 0.4601
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0029 0.0037
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Schistosoma mansoni jun-related protein 0.0068 0.6229 0.6229
Brugia malayi steroid hormone receptor 0.0008 0.0029 0.0037
Brugia malayi Nuclear hormone receptor-like 1 0.0008 0.0029 0.0037
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0029 0.0037
Echinococcus multilocularis thyroid hormone receptor alpha 0.0008 0.0029 0.0037
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.0339 0.0446
Echinococcus multilocularis lamin 0.0027 0.2055 0.2622
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.1541 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0008 0.0029 0.0037
Onchocerca volvulus 0.0066 0.5994 1
Brugia malayi nuclear receptor NHR-88 0.0008 0.0029 0.0037
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.3024 0.3859
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0008 0.0029 0.0037
Schistosoma mansoni voltage-gated potassium channel 0.004 0.337 0.337
Echinococcus multilocularis GPCR, family 2 0.0016 0.0882 0.1125
Schistosoma mansoni hypothetical protein 0.0016 0.0882 0.0882
Onchocerca volvulus 0.0027 0.2055 0.3396
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.4601 1
Brugia malayi cytochrome P450 0.0011 0.0339 0.0433
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0346 0.0442
Schistosoma mansoni coup transcription factor 0.0008 0.0029 0.0029
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0754 0.0963
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.4601 0.5871
Brugia malayi nuclear hormone receptor 0.0008 0.0029 0.0037
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.1541 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.4601 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0008 0.0029 0.0037
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0008 0.0029 0.0029
Loa Loa (eye worm) hypothetical protein 0.0027 0.2055 0.2703
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0008 0.0029 0.0037
Trypanosoma brucei protein kinase, putative 0.0052 0.4601 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0346 0.0442
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0029 0.0037
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.3024 0.3859
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0008 0.0029 0.0037
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.4398 0.5786
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.1541 0.2028
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.4601 0.5871
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0029 0.0037
Echinococcus granulosus lamin dm0 0.0027 0.2055 0.2622
Schistosoma mansoni cytochrome P450 0.0011 0.0339 0.0339
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.1541 0.282
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0008 0.0029 0.0037
Schistosoma mansoni hypothetical protein 0.0016 0.0882 0.0882
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.1541 0.282
Loa Loa (eye worm) hypothetical protein 0.0013 0.0554 0.0729
Loa Loa (eye worm) hypothetical protein 0.0013 0.0606 0.0797
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0008 0.0029 0.0038
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.1541 0.282
Echinococcus granulosus intermediate filament protein 0.0027 0.2055 0.2622
Loa Loa (eye worm) cytochrome P450 family protein 0.0011 0.0339 0.0446
Schistosoma mansoni hypothetical protein 0.0034 0.277 0.277
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.1541 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0008 0.0029 0.0037
Brugia malayi Cytochrome P450 family protein 0.0011 0.0339 0.0433
Loa Loa (eye worm) hypothetical protein 0.005 0.4398 0.5786
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0008 0.0029 0.0037
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0008 0.0029 0.0037
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.2776 0.6033
Loa Loa (eye worm) hypothetical protein 0.0027 0.2003 0.2636
Loa Loa (eye worm) hypothetical protein 0.0081 0.7602 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.4601 0.6053
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0346 0.0346
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Brugia malayi hypothetical protein 0.0066 0.5994 0.7648
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.7837 1
Onchocerca volvulus 0.0027 0.2055 0.3396
Schistosoma mansoni intermediate filament proteins 0.0027 0.2055 0.2055
Brugia malayi intermediate filament protein 0.0027 0.2055 0.2622
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0008 0.0029 0.0037
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.4601 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.2055 0.2703
Schistosoma mansoni hypothetical protein 0.0016 0.0882 0.0882
Schistosoma mansoni lamin 0.0027 0.2055 0.2055
Echinococcus granulosus FTZ F1 alpha 0.0008 0.0029 0.0037
Schistosoma mansoni hypothetical protein 0.0016 0.0882 0.0882
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.4239 0.5577
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.4601 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0008 0.0029 0.0037
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0008 0.0029 0.0029
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.0029 0.0037
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.3024 0.3978
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0754 0.0992
Echinococcus multilocularis lamin dm0 0.0027 0.2055 0.2622
Schistosoma mansoni thyroid hormone receptor 0.0008 0.0029 0.0029
Echinococcus multilocularis FTZ F1 alpha 0.0008 0.0029 0.0037
Echinococcus multilocularis jun protein 0.0084 0.7837 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4601 1
Echinococcus granulosus lamin 0.0027 0.2055 0.2622
Schistosoma mansoni ap endonuclease 0.0022 0.1541 0.1541
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.1541 0.335
Loa Loa (eye worm) hypothetical protein 0.0034 0.277 0.3645
Brugia malayi MAP kinase sur-1 0.0052 0.4601 0.5871
Mycobacterium leprae Conserved hypothetical protein 0.0011 0.0339 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.2055 0.2622
Echinococcus granulosus cytochrome P450 2K1 0.0011 0.0339 0.0433
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0029 0.0029
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0346 0.0442
Loa Loa (eye worm) hypothetical protein 0.0032 0.2526 0.3323
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.4601 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0008 0.0029 0.0037
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0008 0.0029 0.0037
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0346 0.0442
Loa Loa (eye worm) CYP4Cod1 0.0011 0.0339 0.0446
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4601 1
Echinococcus multilocularis 0.0011 0.0339 0.0433
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Echinococcus multilocularis ecdysone induced protein 78C 0.0008 0.0029 0.0037
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.7837 1
Schistosoma mansoni hypothetical protein 0.0011 0.0339 0.0339
Echinococcus granulosus GPCR family 2 0.0016 0.0882 0.1125
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.1541 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0882 0.116
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.1541 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.0029 0.0038
Loa Loa (eye worm) cytochrome P450 0.0011 0.0339 0.0446
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.4398 0.5612
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.0029 0.0037
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0346 0.0442
Loa Loa (eye worm) steroid hormone receptor 0.0008 0.0029 0.0038
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0008 0.0029 0.0037
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.277 0.3535
Echinococcus granulosus jun protein 0.0084 0.7837 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0882 0.1125
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.1541 0.335
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0008 0.0029 0.0038
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0606 0.0773
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.4601 0.5871
Brugia malayi Cytochrome P450 family protein 0.0011 0.0339 0.0433
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.1541 0.1967
Brugia malayi Cytochrome P450 family protein 0.0049 0.4239 0.541
Schistosoma mansoni retinoic acid receptor RXR 0.0008 0.0029 0.0029
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.2776 0.6033
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.4398 0.5612
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0882 0.1125
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.4601 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.4601 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0882 0.1125
Echinococcus granulosus ecdysone induced protein 78C 0.0008 0.0029 0.0037
Brugia malayi ecdysteroid receptor 0.0008 0.0029 0.0037
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0008 0.0029 0.0038
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.1541 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0008 0.0029 0.0037
Mycobacterium leprae putative cytochrome p450 0.0011 0.0339 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0008 0.0029 0.0037
Brugia malayi Steroid receptor seven-up type 2 0.0008 0.0029 0.0037
Schistosoma mansoni voltage-gated potassium channel 0.004 0.337 0.337
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.1541 0.282
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0008 0.0029 0.0029
Echinococcus multilocularis musashi 0.0027 0.2055 0.2622

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 41 uM Inhibition of PTP1B (unknown origin)-mediated pNPP hydrolysis to 4-nitrophenol after 60 mins by spectrophotometric analysis ChEMBL. 23528300

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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