Detailed information for compound 1569380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.828 | Formula: C22H21ClN2OSe
  • H donors: 0 H acceptors: 1 LogP: 5.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C(=O)C[C@H]([C@@H]1CCCc2c1nn[se]2)c1ccc(cc1)Cl
  • InChi: 1S/C22H21ClN2OSe/c1-14-5-7-16(8-6-14)20(26)13-19(15-9-11-17(23)12-10-15)18-3-2-4-21-22(18)24-25-27-21/h5-12,18-19H,2-4,13H2,1H3/t18-,19-/m0/s1
  • InChiKey: DFVBZSIECCMJKN-OALUTQOASA-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
Schistosoma mansoni tyrosine kinase 0.0088 0.1254 0.12
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.0819
Loa Loa (eye worm) E1-E2 ATPase 0.0011 0.0079 0.0405
Leishmania major calcium-transporting ATPase, putative 0.0013 0.012 0.0941
Entamoeba histolytica alpha-amylase family protein 0.0009 0.0061 0.0268
Mycobacterium ulcerans glycogen branching protein 0.0038 0.0493 0.9186
Brugia malayi Probable calcium-transporting ATPase KIAA0703 0.0008 0.004 0.0149
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.0819
Echinococcus granulosus tyrosine protein kinase shark 0.0091 0.1288 0.1235
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0017 0.017 0.0819
Plasmodium vivax P-type ATPase4, putative 0.0017 0.017 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.1395 0.7137
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.017 0.2088
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0039 0.0516 0.2597
Entamoeba histolytica alpha-amylase family protein 0.0085 0.121 1
Leishmania major P-type ATPase, putative 0.0013 0.012 0.0941
Loa Loa (eye worm) HMG box family protein 0.0065 0.0909 0.4651
Loa Loa (eye worm) alpha amylase 0.0009 0.0061 0.0311
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0013 0.012 0.006
Echinococcus granulosus ankyrin repeat protein 0.0154 0.2242 0.2194
Brugia malayi HMG box family protein 0.0065 0.0909 0.4621
Loa Loa (eye worm) hypothetical protein 0.003 0.0371 0.1899
Schistosoma mansoni hypothetical protein 0.0238 0.3524 0.3484
Onchocerca volvulus 0.0057 0.0786 0.3705
Echinococcus granulosus transient receptor potential cation channel 0.0154 0.2242 0.2194
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0038 0.0493 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0017 0.017 0.3046
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0017 0.017 0.2741
Leishmania major calcium-translocating P-type ATPase 0.0017 0.017 0.2088
Loa Loa (eye worm) alpha amylase 0.0009 0.0061 0.0311
Loa Loa (eye worm) HMP-2 protein 0.0135 0.1955 1
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0009 0.0061 0.0684
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0017 0.017 0.2741
Onchocerca volvulus 0.004 0.0531 0.2315
Echinococcus multilocularis microtubule associated protein 2 0.0667 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0012 0.0099 0.0039
Brugia malayi Membrane calcium atpase protein 3 0.0013 0.012 0.0563
Loa Loa (eye worm) sodium potassium adenosine triphosphatase 0.0007 0.0029 0.0149
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0039 0.0516 0.0458
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0013 0.012 0.006
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.017 0.0819
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0013 0.012 0.2168
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.017 0.3159
Schistosoma mansoni tyrosine kinase 0.0091 0.1288 0.1235
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0017 0.017 0.011
Trichomonas vaginalis amylase, putative 0.0085 0.121 0.8594
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.0819
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0079 0.0826
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0038 0.0493 1
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.004 0.0531 1
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0013 0.012 0.006
Schistosoma mansoni survival motor neuron protein 0.002 0.0221 0.0161
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0039 0.0516 0.0458
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0035 0.045 0.2261
Echinococcus multilocularis ankyrin repeat protein 0.0154 0.2242 0.2194
Trichomonas vaginalis set domain proteins, putative 0.0098 0.1398 1
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0017 0.017 0.233
Brugia malayi E1-E2 ATPase family protein 0.0011 0.0079 0.0352
Onchocerca volvulus 0.0058 0.0792 0.3738
Trypanosoma cruzi P-type H+-ATPase, putative 0.0007 0.0029 0.0362
Trichomonas vaginalis alpha-amylase, putative 0.0085 0.121 0.8594
Echinococcus multilocularis calcium transporting atpase 0.0013 0.012 0.006
Brugia malayi Pre-SET motif family protein 0.0012 0.0106 0.0489
Echinococcus granulosus T cell transcription factor 4 long C terminal 0.0065 0.0909 0.0854
Onchocerca volvulus 0.0098 0.1402 0.7057
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0013 0.012 0.0563
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.0819
Loa Loa (eye worm) hypothetical protein 0.0029 0.0359 0.1838
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0013 0.012 0.1689
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0013 0.012 0.006
Echinococcus multilocularis T cell transcription factor 4 long C terminal 0.0065 0.0909 0.0854
Entamoeba histolytica beta/alpha-amylase precursor, putative 0.0009 0.0061 0.0268
Schistosoma mansoni ATPase 0.0017 0.017 0.011
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0038 0.0493 0.0434
Entamoeba histolytica plasma membrane calcium ion-transporting ATPase, putative 0.0009 0.0061 0.0269
Loa Loa (eye worm) hypothetical protein 0.0008 0.004 0.0204
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0009 0.0061 0.0268
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0013 0.012 0.1966
Brugia malayi hypothetical protein 0.0098 0.1395 0.7121
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.017 0.0819
Entamoeba histolytica alpha-amylase family protein 0.0009 0.0061 0.0268
Schistosoma mansoni starch branching enzyme II 0.0038 0.0493 0.0434
Trichomonas vaginalis cation-transporting ATPase, putative 0.0011 0.0079 0.0137
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0012 0.0106 0.0045
Leishmania major calcium motive p-type ATPase, putative 0.0013 0.012 0.0941
Echinococcus multilocularis survival motor neuron protein 1 0.0098 0.1395 0.1343
Echinococcus granulosus calcium transporting atpase 0.0013 0.012 0.006
Trypanosoma brucei P-type H+-ATPase, putative 0.0011 0.0079 0.0826
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0039 0.0516 1
Loa Loa (eye worm) calcium ATPase 0.0009 0.0061 0.0311
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0038 0.0493 0.3925
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0013 0.012 0.006
Onchocerca volvulus 0.002 0.0221 0.0625
Brugia malayi Pre-SET motif family protein 0.0086 0.1219 0.6211
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0038 0.0493 1
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0038 0.0493 0.3925
Trichomonas vaginalis amylase, putative 0.0038 0.0493 0.323
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0086 0.1219 0.6232
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0013 0.012 0.006
Echinococcus multilocularis protein pangolin J 0.0065 0.0909 0.0854
Onchocerca volvulus Cirhin homolog 0.0134 0.1942 1
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0013 0.012 0.006
Loa Loa (eye worm) hypothetical protein 0.0058 0.0792 0.4052
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.1196
Echinococcus granulosus histone lysine methyltransferase setb 0.0012 0.0106 0.0045
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0017 0.017 0.1344
Entamoeba histolytica alpha-amylase, putative 0.0009 0.0061 0.0268
Echinococcus granulosus survival motor neuron protein 1 0.0098 0.1395 0.1343
Entamoeba histolytica plasma membrane calcium-transporting ATPase 1, putative 0.0009 0.0061 0.0269
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.0819
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0039 0.0516 0.2638
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0039 0.0516 0.4121
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0009 0.0061 0.0257
Mycobacterium tuberculosis Possible metal cation transporting P-type ATPase CtpH 0.0011 0.009 0.0674
Giardia lamblia Potassium-transporting ATPase alpha chain 1 0.0037 0.0481 0.9683
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0012 0.0106 0.0045
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0039 0.0516 1
Brugia malayi calcium ATPase 0.0007 0.0029 0.0094
Loa Loa (eye worm) hypothetical protein 0.0012 0.0106 0.0542
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0017 0.017 0.3159
Entamoeba histolytica alpha-amylase, putative 0.0009 0.0061 0.0268
Loa Loa (eye worm) hypothetical protein 0.0017 0.017 0.0871
Schistosoma mansoni ATPase 0.0017 0.017 0.011
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0017 0.017 1
Plasmodium vivax calcium-transporting ATPase, putative 0.0017 0.017 1
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0017 0.017 0.011
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.1196
Toxoplasma gondii glycosyltransferase 0.0038 0.0493 1
Trichomonas vaginalis starch branching enzyme II, putative 0.0038 0.0493 0.323
Schistosoma mansoni pangolin 0.0065 0.0909 0.0854
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0017 0.017 0.2088
Brugia malayi haloacid dehalogenase-like hydrolase family protein 0.0009 0.0061 0.0257
Brugia malayi Sodium/potassium-transporting ATPase alpha-3 chain, putative 0.0007 0.0029 0.0094
Brugia malayi Na,K-ATPase alpha subunit 0.004 0.0531 0.2675
Echinococcus multilocularis tyrosine protein kinase shark 0.0091 0.1288 0.1235
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0017 0.017 0.011
Schistosoma mansoni microtubule-associated protein tau 0.0667 1 1
Echinococcus granulosus Na:K ATPase alpha subunit 0.0037 0.0481 0.0423
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0017 0.017 0.3046
Loa Loa (eye worm) hypothetical protein 0.004 0.0531 0.2715
Trichomonas vaginalis alpha-amylase, putative 0.0085 0.121 0.8594
Schistosoma mansoni beta-catenin 0.0135 0.1955 0.1906
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0038 0.0493 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0493 0.2519
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0038 0.0493 1
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0017 0.017 0.011
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.004 0.0531 0.0473
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0035 0.045 1
Entamoeba histolytica hypothetical protein 0.0009 0.0061 0.0268
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0013 0.012 0.006
Toxoplasma gondii P-type ATPase PMA1 0.0011 0.0079 0.108
Echinococcus granulosus beta catenin 0.0135 0.1955 0.1906
Mycobacterium ulcerans cation-transporter ATPase I CtpI 0.0011 0.009 0.0619
Echinococcus granulosus pangolin 0.0065 0.0909 0.0854
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0037 0.0481 0.0423
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0035 0.045 0.2304
Echinococcus multilocularis transient receptor potential cation channel 0.0154 0.2245 0.2198
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0017 0.017 0.011
Schistosoma mansoni hypothetical protein 0.002 0.0221 0.0161
Loa Loa (eye worm) calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0008 0.004 0.0204
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0038 0.0493 0.0434
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0039 0.0516 1
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0017 0.017 0.1196
Echinococcus multilocularis beta catenin 0.0135 0.1955 0.1906
Trichomonas vaginalis amylase, putative 0.0085 0.121 0.8594
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0058 0.0792 0.4019
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0039 0.0516 0.0458
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0013 0.012 0.2168
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0013 0.012 0.006
Loa Loa (eye worm) hypothetical protein 0.0024 0.028 0.1433
Trichomonas vaginalis cation-transporting ATPase, putative 0.0017 0.017 0.0819
Echinococcus multilocularis transcription factor Dp 1 0.0023 0.0265 0.0205
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0012 0.0106 0.0045
Toxoplasma gondii P-type ATPase4, putative 0.0017 0.017 0.3046
Entamoeba histolytica alpha-amylase family protein 0.0085 0.121 1
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0038 0.0493 0.2478
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0079 0.1354
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0012 0.0106 0.0045
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0013 0.012 0.0445
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0017 0.017 0.011
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0012 0.0106 0.0045
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0017 0.017 0.3159
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0017 0.017 0.1196
Trypanosoma cruzi calcium-transporting ATPase, putative 0.0008 0.004 0.0575
Loa Loa (eye worm) hypothetical protein 0.0007 0.0029 0.0149
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0154 0.2242 0.2194
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0037 0.0481 0.0423
Trypanosoma cruzi P-type H+-ATPase, putative 0.0011 0.0079 0.1354
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0017 0.017 0.2741
Trypanosoma cruzi plasma-membrane proton-efflux P-type ATPase, putative 0.0007 0.0029 0.0362
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0009 0.0061 0.0257
Echinococcus granulosus transcription factor Dp 1 0.0023 0.0265 0.0205
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.002 0.0221 0.1079
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0012 0.0106 0.0045
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0012 0.0106 0.1658
Trichomonas vaginalis alpha-amylase, putative 0.0085 0.121 0.8594
Echinococcus granulosus hypothetical protein 0.0303 0.4504 0.4471
Trypanosoma cruzi calcium-translocating P-type ATPase, putative 0.0007 0.0029 0.0362
Trichomonas vaginalis alpha-amylase, putative 0.0085 0.121 0.8594
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0039 0.0516 1
Trypanosoma brucei calcium-translocating P-type ATPase 0.0013 0.012 0.1689
Brugia malayi Armadillo/beta-catenin-like repeat family protein 0.0135 0.1955 1
Trichomonas vaginalis alpha-amylase, putative 0.0076 0.1069 0.7538
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.004 0.0531 0.2715

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 15 mm Antibacterial activity against Escherichia coli ATCC 25922 assessed as zone of inhibition at 100 ug/disc after 24 hrs by agar disc diffusion method ChEMBL. 21937152
IZ (functional) = 17 mm Antifungal activity against Candida albicans ATCC 90028 assessed as zone of inhibition at 100 ug/disc after 48 hrs by agar disc diffusion method ChEMBL. 21937152
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 to 24 hrs by NCCLS M7-A5 based agar dilution method ChEMBL. 21937152
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 after 18 to 24 hrs by NCCLS M7-A5 based agar dilution method ChEMBL. 21937152
MIC (functional) = 3.5 uM Antituberculosis activity against 10'7 cfu/mL Mycobacterium tuberculosis H37Rv after 28 days ChEMBL. 21937152

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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