Detailed information for compound 1048528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.434 | Formula: C18H20FN3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/c1ccc(nc1OCc1ccccc1F)C)\N1CCSCC1
  • InChi: 1S/C18H20FN3O2S/c1-13-6-7-15(17(21-23)22-8-10-25-11-9-22)18(20-13)24-12-14-4-2-3-5-16(14)19/h2-7,23H,8-12H2,1H3/b21-17-
  • InChiKey: ULKQNKFHSCQVCA-FXBPSFAMSA-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 0.0028 0.0093 0.0176
Schistosoma mansoni hypothetical protein 0.0117 0.1078 0.3632
Schistosoma mansoni tar DNA-binding protein 0.007 0.0561 0.1866
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0046 0.0296 0.0366
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0069 0.0071
Trichomonas vaginalis penicillin-binding protein, putative 0.0146 0.1388 0.2625
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0061 0.0461 0.058
Onchocerca volvulus 0.0057 0.0418 0.0791
Schistosoma mansoni smad1 5 8 and 0.0025 0.0069 0.0186
Loa Loa (eye worm) hypothetical protein 0.0056 0.0406 0.088
Echinococcus granulosus smad 0.0025 0.0069 0.0071
Brugia malayi Pre-SET motif family protein 0.0426 0.4466 1
Mycobacterium tuberculosis Conserved protein 0.0146 0.1388 0.1151
Schistosoma mansoni transcription factor LCR-F1 0.0159 0.1534 0.5188
Leishmania major hypothetical protein, conserved 0.0146 0.1388 1
Brugia malayi latrophilin 2 splice variant baaae 0.0254 0.2573 0.5749
Trypanosoma brucei trypanothione reductase 0.0044 0.0268 0.1932
Echinococcus multilocularis smad 0.0025 0.0069 0.0071
Entamoeba histolytica hypothetical protein 0.0159 0.1534 1
Onchocerca volvulus 0.0485 0.5112 1
Brugia malayi glutaminase DH11.1 0.0287 0.2943 0.6579
Loa Loa (eye worm) beta-lactamase 0.0146 0.1388 0.3085
Loa Loa (eye worm) hypothetical protein 0.0146 0.1388 0.3085
Onchocerca volvulus 0.0106 0.0949 0.1833
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0192 0.0257
Echinococcus multilocularis thioredoxin glutathione reductase 0.0044 0.0274 0.0338
Loa Loa (eye worm) glutathione reductase 0.0044 0.0268 0.057
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0192 0.0257
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0166 0.0205
Loa Loa (eye worm) glutaminase 0.0287 0.2943 0.6579
Mycobacterium tuberculosis Probable reductase 0.0099 0.0881 0.063
Trichomonas vaginalis D-aminoacylase, putative 0.0146 0.1388 0.2625
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0046 0.0296 0.0863
Brugia malayi Calcitonin receptor-like protein seb-1 0.0371 0.3862 0.8643
Brugia malayi Latrophilin receptor protein 2 0.0117 0.1078 0.239
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0063 0.0001
Mycobacterium tuberculosis Probable dehydrogenase 0.0099 0.0881 0.063
Entamoeba histolytica hypothetical protein 0.0159 0.1534 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0296 0.0462
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0061 0.0461 0.1523
Trypanosoma cruzi trypanothione reductase, putative 0.0044 0.0268 0.063
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0046 0.0296 0.0863
Schistosoma mansoni intermediate filament proteins 0.0057 0.0418 0.1377
Brugia malayi MH1 domain containing protein 0.0025 0.0069 0.0123
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0063 0.0001
Onchocerca volvulus 0.0146 0.1388 0.2694
Mycobacterium tuberculosis Probable oxidoreductase 0.011 0.1003 0.0755
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0089 0.0053
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0092 0.0059
Trypanosoma cruzi hypothetical protein, conserved 0.0146 0.1388 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0146 0.1388 0.1785
Mycobacterium tuberculosis Probable hydrolase 0.0146 0.1388 0.1151
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0166 0.0205
Loa Loa (eye worm) hypothetical protein 0.0146 0.1388 0.3085
Mycobacterium ulcerans glutaminase 0.0287 0.2943 1
Trichomonas vaginalis esterase, putative 0.0146 0.1388 0.2625
Toxoplasma gondii ABC1 family protein 0.0146 0.1388 1
Echinococcus multilocularis GPCR, family 2 0.0117 0.1078 0.1383
Loa Loa (eye worm) hypothetical protein 0.0106 0.0949 0.2099
Brugia malayi RNA binding protein 0.007 0.0561 0.1227
Echinococcus granulosus tar DNA binding protein 0.007 0.0561 0.071
Loa Loa (eye worm) thioredoxin reductase 0.0044 0.0268 0.057
Trichomonas vaginalis set domain proteins, putative 0.0485 0.5112 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0092 0.0059
Schistosoma mansoni hypothetical protein 0.0255 0.2588 0.8788
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0046 0.0296 0.0863
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0255 0.2588 0.3345
Loa Loa (eye worm) glutaminase 2 0.0287 0.2943 0.6579
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0371 0.3862 0.8643
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0061 0.0461 0.058
Trichomonas vaginalis D-aminoacylase, putative 0.0146 0.1388 0.2625
Echinococcus multilocularis beta LACTamase domain containing family member 0.0146 0.1388 0.1785
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0461 0.1523
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0022 0.0029 0.021
Plasmodium vivax SET domain protein, putative 0.0061 0.0461 0.1718
Brugia malayi MH2 domain containing protein 0.0373 0.3888 0.8702
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0046 0.0296 0.2132
Mycobacterium tuberculosis Probable lipase LipE 0.0146 0.1388 0.1151
Brugia malayi beta-lactamase family protein 0.0146 0.1388 0.3085
Loa Loa (eye worm) hypothetical protein 0.0027 0.0081 0.015
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0046 0.0296 0.0961
Schistosoma mansoni Smad4 0.0025 0.0069 0.0186
Schistosoma mansoni glutaminase 0.0287 0.2943 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0046 0.0296 0.0863
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0089 0.0053
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0255 0.2588 0.3345
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0117 0.1078 0.239
Echinococcus multilocularis lamin dm0 0.0057 0.0418 0.0524
Brugia malayi intermediate filament protein 0.0057 0.0418 0.0906
Schistosoma mansoni thyroid hormone receptor 0.0275 0.2813 0.9555
Echinococcus granulosus GPCR family 2 0.0117 0.1078 0.1383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0129 0.0132
Loa Loa (eye worm) TAR-binding protein 0.007 0.0561 0.1227
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0146 0.1388 0.1151
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0117 0.1078 0.1383
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0436 0.0548
Trichomonas vaginalis penicillin-binding protein, putative 0.0146 0.1388 0.2625
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0192 0.0257
Onchocerca volvulus 0.0057 0.0418 0.0791
Brugia malayi beta-lactamase 0.0146 0.1388 0.3085
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0117 0.1078 0.1383
Leishmania major trypanothione reductase 0.0044 0.0268 0.063
Echinococcus multilocularis lamin 0.0057 0.0418 0.0524
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0166 0.0205
Schistosoma mansoni tar DNA-binding protein 0.007 0.0561 0.1866
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0063 0.0001
Echinococcus granulosus tumor protein p63 0.0721 0.7708 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0039 0.0222 0.0315
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0426 0.4466 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1388 0.3085
Schistosoma mansoni cellular tumor antigen P53 0.0106 0.0949 0.319
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0046 0.0296 0.0366
Mycobacterium leprae Probable lipase LipE 0.0146 0.1388 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0275 0.2813 0.3637
Loa Loa (eye worm) intermediate filament protein 0.0057 0.0418 0.0906
Echinococcus granulosus intermediate filament protein 0.0057 0.0418 0.0524
Echinococcus granulosus Smad4 0.0025 0.0069 0.0071
Trypanosoma cruzi hypothetical protein, conserved 0.0146 0.1388 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.011 0.1003 0.2401
Loa Loa (eye worm) hypothetical protein 0.0146 0.1388 0.3085
Schistosoma mansoni hypothetical protein 0.0159 0.1534 0.5188
Plasmodium falciparum glutathione reductase 0.0044 0.0268 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0069 0.0123
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0031 0.0126 0.0251
Brugia malayi Thioredoxin reductase 0.0044 0.0268 0.057
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0371 0.3862 0.8643
Loa Loa (eye worm) RNA binding protein 0.007 0.0561 0.1227
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0028 0.0093 0.0102
Loa Loa (eye worm) latrophilin receptor protein 2 0.0117 0.1078 0.239
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.011 0.1003 0.0755
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0561 0.1227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0296 0.0462
Schistosoma mansoni tar DNA-binding protein 0.007 0.0561 0.1866
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0117 0.1078 0.1383
Schistosoma mansoni tar DNA-binding protein 0.007 0.0561 0.1866
Brugia malayi Intermediate filament tail domain containing protein 0.0057 0.0418 0.0906
Entamoeba histolytica hypothetical protein 0.0159 0.1534 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0069 0.0071
Brugia malayi beta-lactamase family protein 0.0146 0.1388 0.3085
Schistosoma mansoni hypothetical protein 0.0254 0.2573 0.8738
Echinococcus multilocularis tumor protein p63 0.0721 0.7708 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.3862 0.8643
Brugia malayi MH1 domain containing protein 0.0025 0.0069 0.0123
Plasmodium vivax hypothetical protein, conserved 0.0146 0.1388 1
Toxoplasma gondii thioredoxin reductase 0.0044 0.0268 0.0834
Giardia lamblia GTOR 0.0046 0.0296 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0099 0.0881 0.063
Schistosoma mansoni tar DNA-binding protein 0.007 0.0561 0.1866
Schistosoma mansoni smad 0.0025 0.0069 0.0186
Onchocerca volvulus 0.0061 0.0461 0.0875
Trichomonas vaginalis D-aminoacylase, putative 0.0146 0.1388 0.2625
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0069 0.0071
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0166 0.0205
Trypanosoma brucei hypothetical protein, conserved 0.0146 0.1388 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0057 0.0418 0.0906
Loa Loa (eye worm) hypothetical protein 0.0117 0.1078 0.239
Brugia malayi hypothetical protein 0.0159 0.1534 0.3414
Echinococcus granulosus lamin 0.0057 0.0418 0.0524
Brugia malayi Pre-SET motif family protein 0.0061 0.0461 0.1002
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0166 0.0205
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0192 0.0257
Brugia malayi MH2 domain containing protein 0.0025 0.0069 0.0123
Echinococcus granulosus thioredoxin glutathione reductase 0.0044 0.0274 0.0338
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0069 0.0123
Brugia malayi Smad1 0.0025 0.0069 0.0123
Loa Loa (eye worm) phosphatidylinositol 3 0.0046 0.0296 0.0632
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0192 0.0257
Echinococcus multilocularis Smad4 0.0025 0.0069 0.0071
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0037 0.0193 0.1389
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0146 0.1388 0.3085
Brugia malayi cytoplasmic intermediate filament protein 0.0031 0.0126 0.0251
Loa Loa (eye worm) hypothetical protein 0.0254 0.2573 0.5749
Loa Loa (eye worm) transcription factor SMAD2 0.0373 0.3888 0.8702
Schistosoma mansoni hypothetical protein 0.0117 0.1078 0.3632
Schistosoma mansoni smad1 5 8 and 0.0025 0.0069 0.0186
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0069 0.0186
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0046 0.0296 0.2132
Loa Loa (eye worm) MH2 domain-containing protein 0.0373 0.3888 0.8702
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0069 0.0071
Echinococcus granulosus lamin dm0 0.0057 0.0418 0.0524
Onchocerca volvulus 0.0146 0.1388 0.2694
Loa Loa (eye worm) hypothetical protein 0.0146 0.1388 0.3085
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0166 0.0205
Schistosoma mansoni lamin 0.0057 0.0418 0.1377
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.0166 0.0205
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0461 0.1523
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0146 0.1388 0.469
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.0063 0.0001
Schistosoma mansoni hypothetical protein 0.0117 0.1078 0.3632
Schistosoma mansoni hypothetical protein 0.0117 0.1078 0.3632
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0461 0.1523
Brugia malayi MH2 domain containing protein 0.0025 0.0069 0.0123
Mycobacterium leprae conserved hypothetical protein 0.0146 0.1388 1
Schistosoma mansoni lamin 0.0057 0.0418 0.1377
Mycobacterium tuberculosis Probable esterase LipL 0.0146 0.1388 0.1151
Brugia malayi glutathione reductase 0.0044 0.0268 0.057
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0092 0.0059
Echinococcus multilocularis musashi 0.0057 0.0418 0.0524
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0099 0.0881 0.063
Schistosoma mansoni thyroid hormone receptor 0.0275 0.2813 0.9555
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0099 0.0881 0.063
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0159 0.1534 0.1975
Loa Loa (eye worm) hypothetical protein 0.0057 0.0418 0.0906
Mycobacterium tuberculosis Conserved protein 0.0146 0.1388 0.1151
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0028 0.0093 0.0102
Loa Loa (eye worm) hypothetical protein 0.0027 0.0081 0.015
Onchocerca volvulus 0.0146 0.1388 0.2694
Trichomonas vaginalis glutaminase, putative 0.0287 0.2943 0.5705
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0146 0.1388 0.1151
Echinococcus multilocularis tar DNA binding protein 0.007 0.0561 0.071
Loa Loa (eye worm) hypothetical protein 0.0146 0.1388 0.3085
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0099 0.0881 0.063
Mycobacterium tuberculosis Probable lipase LipD 0.0146 0.1388 0.1151
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0561 0.1227
Loa Loa (eye worm) hypothetical protein 0.0061 0.0461 0.1002
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0146 0.1388 0.3085
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.011 0.1003 0.0755
Mycobacterium tuberculosis Conserved protein 0.0146 0.1388 0.1151
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0117 0.1078 0.1383
Schistosoma mansoni smad1 5 8 and 0.0025 0.0069 0.0186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0296 0.0462
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0061 0.0461 0.2409
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0118 0.011
Brugia malayi TAR-binding protein 0.007 0.0561 0.1227
Entamoeba histolytica hypothetical protein 0.0159 0.1534 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0159 0.1534 0.1975
Plasmodium falciparum thioredoxin reductase 0.0044 0.0268 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0146 0.1388 0.1151
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0046 0.0296 0.0632
Loa Loa (eye worm) Smad1 0.0025 0.0069 0.0123
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0146 0.1388 0.469
Echinococcus granulosus histone lysine methyltransferase setb 0.0061 0.0461 0.058

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 3 % DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1 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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