Detailed information for compound 1769677

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.894 | Formula: C21H17ClFN3O3S
  • H donors: 2 H acceptors: 3 LogP: 3.28 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC1CN(c2c1c1cc[nH]c1cc2)C(=O)c1cc2c([nH]1)c(cc(c2)F)S(=O)(=O)C
  • InChi: 1S/C21H17ClFN3O3S/c1-30(28,29)18-8-13(23)6-11-7-16(25-20(11)18)21(27)26-10-12(9-22)19-14-4-5-24-15(14)2-3-17(19)26/h2-8,12,24-25H,9-10H2,1H3
  • InChiKey: MJRZMARXOJNZFK-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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0869 0.9599 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0142 0.1437 0.3769
Echinococcus multilocularis beta LACTamase domain containing family member 0.0142 0.1437 0.1497
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0142 0.1437 0.1437
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0498 0.1305
Brugia malayi beta-lactamase family protein 0.0142 0.1437 0.5016
Mycobacterium ulcerans beta-lactamase 0.0142 0.1437 0.6567
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0142 0.1437 0.1437
Loa Loa (eye worm) hypothetical protein 0.0142 0.1437 0.3769
Giardia lamblia Hypothetical protein 0.0208 0.2188 1
Trichomonas vaginalis D-aminoacylase, putative 0.0142 0.1437 1
Mycobacterium tuberculosis Conserved protein 0.0142 0.1437 0.1437
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0353 0.3814 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0837 0.2195
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0142 0.1437 0.3769
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0054 0.0056
Brugia malayi beta-lactamase 0.0142 0.1437 0.5016
Brugia malayi follicle stimulating hormone receptor 0.0269 0.2865 1
Trichomonas vaginalis D-aminoacylase, putative 0.0142 0.1437 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0498 0.1737
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0292 0.102
Loa Loa (eye worm) hypothetical protein 0.0142 0.1437 0.3769
Trichomonas vaginalis D-aminoacylase, putative 0.0142 0.1437 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0269 0.2865 0.7514
Schistosoma mansoni hypothetical protein 0.0018 0.0054 0.0141
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0054 0.0187
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0151 0.154 0.4039
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0142 0.1437 0.6567
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0054 0.0141
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0054 0.0141
Schistosoma mansoni hypothetical protein 0.0018 0.0054 0.0141
Mycobacterium tuberculosis Probable lipase LipD 0.0142 0.1437 0.1437
Loa Loa (eye worm) hypothetical protein 0.0203 0.2121 0.5563
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0054 0.0056
Loa Loa (eye worm) hypothetical protein 0.0142 0.1437 0.3769
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0347 0.3747 0.9824
Mycobacterium tuberculosis Probable esterase LipL 0.0142 0.1437 0.1437
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0347 0.3747 0.9824
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0498 0.1737
Echinococcus granulosus GPCR family 2 0.0018 0.0054 0.0141
Echinococcus multilocularis GPCR, family 2 0.0018 0.0054 0.0056
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0151 0.154 0.4039
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0353 0.3814 0.3973
Mycobacterium tuberculosis Conserved protein 0.0142 0.1437 0.1437
Loa Loa (eye worm) hypothetical protein 0.0142 0.1437 0.3769
Treponema pallidum exodeoxyribonuclease (exoA) 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0292 0.0766
Trichomonas vaginalis penicillin-binding protein, putative 0.0142 0.1437 1
Mycobacterium ulcerans hypothetical protein 0.0208 0.2188 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0054 0.0141
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0142 0.1437 0.5016
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0208 0.2188 1
Mycobacterium ulcerans esterase/lipase LipP 0.0142 0.1437 0.6567
Brugia malayi hypothetical protein 0.0088 0.0837 0.2921
Plasmodium vivax hypothetical protein, conserved 0.0142 0.1437 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.1437 0.3769
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0014 0 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.0142 0.1437 0.1437
Trichomonas vaginalis penicillin-binding protein, putative 0.0142 0.1437 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.1437 0.3769
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0353 0.3814 1
Trichomonas vaginalis esterase, putative 0.0142 0.1437 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0353 0.3814 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0347 0.3747 0.9824
Toxoplasma gondii ABC1 family protein 0.0142 0.1437 1
Trypanosoma cruzi hypothetical protein, conserved 0.0142 0.1437 0.3769
Schistosoma mansoni hypothetical protein 0.004 0.0292 0.0766
Loa Loa (eye worm) hypothetical protein 0.0018 0.0054 0.0141
Loa Loa (eye worm) hypothetical protein 0.0353 0.3814 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0837 0.2195
Loa Loa (eye worm) beta-lactamase 0.0142 0.1437 0.3769
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0347 0.3747 0.9824
Mycobacterium leprae conserved hypothetical protein 0.0142 0.1437 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0208 0.2188 1
Schistosoma mansoni hypothetical protein 0.0018 0.0054 0.0141
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0054 0.0187
Brugia malayi beta-lactamase family protein 0.0142 0.1437 0.5016
Trypanosoma cruzi hypothetical protein, conserved 0.0142 0.1437 0.3769
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0353 0.3814 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0142 0.1437 0.3769
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0142 0.1437 0.3769
Mycobacterium tuberculosis Conserved protein 0.0142 0.1437 0.1437
Onchocerca volvulus 0.0142 0.1437 0.2016
Mycobacterium leprae Probable lipase LipE 0.0142 0.1437 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0142 0.1437 0.1437
Mycobacterium ulcerans hypothetical protein 0.0142 0.1437 0.6567
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0151 0.154 0.4039
Giardia lamblia Hypothetical protein 0.0208 0.2188 1
Onchocerca volvulus 0.0142 0.1437 0.2016
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0014 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0142 0.1437 0.1437
Loa Loa (eye worm) hypothetical protein 0.0347 0.3747 0.9824
Leishmania major hypothetical protein, conserved 0.0142 0.1437 0.3769
Schistosoma mansoni hypothetical protein 0.0018 0.0054 0.0141
Mycobacterium ulcerans lipase LipD 0.0142 0.1437 0.6567
Onchocerca volvulus 0.0142 0.1437 0.2016
Schistosoma mansoni 6-phosphofructokinase 0.0353 0.3814 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0353 0.3814 1
Trypanosoma brucei hypothetical protein, conserved 0.0142 0.1437 0.3769
Onchocerca volvulus 0.0353 0.3814 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0151 0.154 0.4039
Loa Loa (eye worm) hypothetical protein 0.0058 0.0498 0.1305

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 12.2 uM Antiproliferative activity against human HEK293 cells expressing CYP2W1 assessed as growth inhibition after 96 hrs by MTT assay ChEMBL. 23844629

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23844629

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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