Detailed information for compound 1100983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.848 | Formula: C17H18ClNO2S
  • H donors: 1 H acceptors: 2 LogP: 3.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC(c1ccc(cc1)Cl)CC(=O)c1cc(sc1C)C
  • InChi: 1S/C17H18ClNO2S/c1-10-8-15(11(2)22-10)17(21)9-16(19-12(3)20)13-4-6-14(18)7-5-13/h4-8,16H,9H2,1-3H3,(H,19,20)
  • InChiKey: SOXUEFHAIPKBQP-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
Mycobacterium ulcerans beta-lactamase 0.004 0.0348 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0348 0.0711
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3232 0.2988
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0507 0.0581
Schistosoma mansoni tar DNA-binding protein 0.0266 0.5143 0.9133
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0827 0.0914
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.0507 0.0333
Loa Loa (eye worm) TAR-binding protein 0.0266 0.5143 0.5893
Loa Loa (eye worm) pigment dispersing factor receptor c 0.015 0.2673 0.3063
Schistosoma mansoni hypothetical protein 0.0288 0.5598 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.015 0.2673 0.3063
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0646 0.0622
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0507 0.0303
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0537 0.0361
Echinococcus multilocularis GPCR, family 2 0.0047 0.0507 0.0333
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.015 0.2673 0.3063
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0646 0.074
Schistosoma mansoni hypothetical protein 0.0047 0.0507 0.0304
Loa Loa (eye worm) hypothetical protein 0.0047 0.0507 0.0581
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0507 0.0303
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0 0.5
Brugia malayi Pre-SET motif family protein 0.0062 0.0827 0.0948
Plasmodium vivax SET domain protein, putative 0.0062 0.0827 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0537 0.0616
Mycobacterium tuberculosis Conserved protein 0.004 0.0348 0.0711
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.3041 0.2791
Mycobacterium ulcerans lipase LipD 0.004 0.0348 1
Echinococcus granulosus geminin 0.0167 0.303 0.5595
Schistosoma mansoni hypothetical protein 0.0047 0.0507 0.0304
Brugia malayi beta-lactamase family protein 0.004 0.0348 0.0398
Loa Loa (eye worm) hypothetical protein 0.0047 0.0507 0.0581
Loa Loa (eye worm) MBCTL1 0.0054 0.0646 0.074
Brugia malayi mbt repeat family protein 0.0047 0.0507 0.0581
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0348 0.0711
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0537 0.0616
Echinococcus granulosus GPCR family 2 0.0047 0.0507 0.0333
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0348 0.0398
Loa Loa (eye worm) hypothetical protein 0.004 0.0348 0.0398
Schistosoma mansoni tar DNA-binding protein 0.0266 0.5143 0.9133
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0537 0.0396
Schistosoma mansoni hypothetical protein 0.0047 0.0507 0.0304
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.167 0.1914
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0034 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0646 0.0622
Brugia malayi beta-lactamase family protein 0.004 0.0348 0.0398
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0507 0.0303
Schistosoma mansoni tar DNA-binding protein 0.0266 0.5143 0.9133
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0827 0.0914
Brugia malayi Pre-SET motif family protein 0.0436 0.8726 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0507 0.0333
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.167 0.1914
Brugia malayi hypothetical protein 0.0025 0.0034 0.0039
Loa Loa (eye worm) hypothetical protein 0.0062 0.0827 0.0948
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.4895 0.4711
Brugia malayi RNA recognition motif domain containing protein 0.0266 0.5143 0.5893
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0646 0.0622
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.3041 0.2791
Onchocerca volvulus 0.0062 0.0827 0.0827
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0537 0.0361
Schistosoma mansoni tar DNA-binding protein 0.0266 0.5143 0.9133
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.0507 0.0333
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.4895 0.4711
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0507 0.0332
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0348 0.0711
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0266 0.5143 0.5893
Loa Loa (eye worm) hypothetical protein 0.004 0.0348 0.0398
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0827 1
Mycobacterium tuberculosis Conserved protein 0.004 0.0348 0.0711
Loa Loa (eye worm) hypothetical protein 0.015 0.2673 0.3063
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.4895 0.4711
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0254 0.489 1
Mycobacterium leprae conserved hypothetical protein 0.004 0.0348 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0348 0.0398
Mycobacterium leprae Probable lipase LipE 0.004 0.0348 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0827 0.0914
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0537 0.0361
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0646 0.0622
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0348 0.0711
Onchocerca volvulus 0.004 0.0348 0.0348
Leishmania major hypothetical protein, conserved 0.0025 0.0034 0.0985
Plasmodium vivax hypothetical protein, conserved 0.004 0.0348 0.3951
Schistosoma mansoni hypothetical protein 0.0167 0.303 0.511
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0537 0.0396
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0507 0.0507
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0187 0.3454 0.6479
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0507 0.0332
Trichomonas vaginalis set domain proteins, putative 0.0496 1 1
Onchocerca volvulus 0.004 0.0348 0.0348
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0348 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.3041 0.2791
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.4895 0.4711
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0348 0.0711
Toxoplasma gondii ABC1 family protein 0.004 0.0348 0.3951
Schistosoma mansoni hypothetical protein 0.0102 0.167 0.2519
Leishmania major hypothetical protein, conserved 0.004 0.0348 1
Brugia malayi beta-lactamase 0.004 0.0348 0.0398
Loa Loa (eye worm) beta-lactamase 0.004 0.0348 0.0398
Schistosoma mansoni hypothetical protein 0.0167 0.303 0.511
Loa Loa (eye worm) hypothetical protein 0.004 0.0348 0.0398
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.3041 0.2791
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0348 0.0711
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0348 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.4895 0.4711
Loa Loa (eye worm) hypothetical protein 0.0025 0.0034 0.0039
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.3041 0.2791
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0507 0.0581
Brugia malayi mbt repeat family protein 0.0047 0.0507 0.0581
Onchocerca volvulus 0.004 0.0348 0.0348
Loa Loa (eye worm) RNA binding protein 0.0266 0.5143 0.5893
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0062 0.0827 0.1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0062 0.0827 0.0914
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0537 0.0396
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0507 0.0581
Schistosoma mansoni tar DNA-binding protein 0.0266 0.5143 0.9133
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0348 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0255 0.4895 0.561
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.4895 0.4711
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0187 0.3454 0.6479
Brugia malayi TAR-binding protein 0.0266 0.5143 0.5893
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0507 0.0333
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0537 0.0396
Schistosoma mansoni hypothetical protein 0.0047 0.0507 0.0304
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0507 0.0332
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0062 0.0827 0.1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0646 0.0568
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0436 0.8726 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0348 0.0398
Loa Loa (eye worm) hypothetical protein 0.0054 0.0646 0.074
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.3041 0.2791
Echinococcus multilocularis tar DNA binding protein 0.0266 0.5143 1
Onchocerca volvulus 0.0047 0.0507 0.0507
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0779 0.0899
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0507 0.0581
Mycobacterium ulcerans hypothetical protein 0.004 0.0348 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0827 0.1
Loa Loa (eye worm) hypothetical protein 0.004 0.0348 0.0398
Mycobacterium tuberculosis Conserved protein 0.004 0.0348 0.0711
Loa Loa (eye worm) hypothetical protein 0.004 0.0348 0.0398
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0034 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.3232 0.2988
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0348 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0255 0.4895 0.561
Brugia malayi RNA binding protein 0.0266 0.5143 0.5893
Echinococcus multilocularis geminin 0.0167 0.303 0.5595
Echinococcus granulosus tar DNA binding protein 0.0266 0.5143 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.3041 0.2791
Onchocerca volvulus Glucosylceramidase homolog 0.0167 0.3041 0.3041
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0348 0.0711
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0507 0.0332

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21.7 uM Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis ChEMBL. 21862335

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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