Detailed information for compound 1582335

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.921 | Formula: C20H22ClF2N3O4S
  • H donors: 1 H acceptors: 3 LogP: 3.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)S(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)OC(F)F)Cl
  • InChi: 1S/C20H22ClF2N3O4S/c1-2-25-9-11-26(12-10-25)31(28,29)16-7-8-18(21)17(13-16)19(27)24-14-3-5-15(6-4-14)30-20(22)23/h3-8,13,20H,2,9-12H2,1H3,(H,24,27)
  • InChiKey: YBQYTNJXALAKEI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Onchocerca volvulus 0.0061 0.0318 0.0245
Giardia lamblia PHD finger protein 15 0.0029 0.0075 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0029 0.0074 0.0055
Loa Loa (eye worm) hypothetical protein 0.0109 0.0684 0.0731
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0183 0.1245 0.2505
Brugia malayi Disco-interacting protein 2 homolog 0.0038 0.0143 0.0156
Echinococcus granulosus peregrin 0.0041 0.0169 0.0334
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0027 0.0059 0.0113
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0121 0.0237
Trypanosoma brucei histone-lysine n-methyltransferase 0.0079 0.046 0.6794
Brugia malayi SET domain containing protein 0.0117 0.0747 0.0817
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0287 0.2035 0.4099
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0075 0.0062
Schistosoma mansoni cpg binding protein 0.0062 0.033 0.0576
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0028 0.007 0.0059
Schistosoma mansoni enhancer of zeste ezh 0.0287 0.2035 0.4046
Leishmania major arginine N-methyltransferase-like protein 0.003 0.0084 0.024
Echinococcus granulosus microtubule associated protein 2 0.0673 0.496 1
Schistosoma mansoni hypothetical protein 0.0166 0.1119 0.2182
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0569 0.1141
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0058 0.0295 0.3923
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0141 0.0927 0.1864
Loa Loa (eye worm) hypothetical protein 0.0872 0.6465 0.7061
Plasmodium vivax SET domain protein, putative 0.0125 0.0807 1
Echinococcus multilocularis cpg binding protein 0.0062 0.033 0.066
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0183 0.1245 0.2438
Schistosoma mansoni protein arginine n-methyltransferase 0.0141 0.0927 0.1791
Schistosoma mansoni cpg binding protein 0.0062 0.033 0.0576
Brugia malayi Pre-SET motif family protein 0.1226 0.9148 1
Brugia malayi SET domain containing protein 0.0132 0.0861 0.0941
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0104 0.0645 0.0688
Brugia malayi PHD-finger family protein 0.0029 0.0075 0.0082
Toxoplasma gondii histone lysine methyltransferase SET1 0.0065 0.0353 0.3301
Echinococcus granulosus geminin 0.0166 0.1119 0.2252
Brugia malayi Bromodomain containing protein 0.0027 0.0059 0.0065
Echinococcus multilocularis peregrin 0.0041 0.0169 0.0334
Schistosoma mansoni hypothetical protein 0.0029 0.0075 0.0057
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.1226 0.9148 1
Echinococcus multilocularis microtubule associated protein 2 0.0673 0.496 1
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0872 0.6465 0.7061
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0028 0.007 0.0134
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0104 0.0645 1
Echinococcus granulosus methyltransferase protein 5 0.0028 0.007 0.0134
Brugia malayi SET domain containing protein 0.0287 0.2035 0.2224
Echinococcus multilocularis jumonji domain containing protein 0.004 0.016 0.0317
Loa Loa (eye worm) hypothetical protein 0.0033 0.0107 0.0099
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0058 0.0296 0.3938
Schistosoma mansoni microtubule-associated protein tau 0.0673 0.496 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0133 0.0128
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.0079 0.046 0.6794
Plasmodium falciparum histone-lysine N-methyltransferase, putative 0.0081 0.0474 0.9771
Brugia malayi Bromodomain containing protein 0.0029 0.0075 0.0082
Loa Loa (eye worm) hypothetical protein 0.0038 0.0143 0.0139
Brugia malayi Carm1-pending protein 0.0141 0.0927 0.1013
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0058 0.0296 0.541
Echinococcus multilocularis disco interacting protein 2 0.0038 0.0143 0.0282
Schistosoma mansoni hypothetical protein 0.0166 0.1119 0.2182
Echinococcus granulosus methyl CpG binding domain protein 2 0.0025 0.0047 0.0089
Schistosoma mansoni hypothetical protein 0.005 0.024 0.0393
Echinococcus multilocularis SET and MYND domain containing protein 3 0.0068 0.0377 0.0755
Loa Loa (eye worm) hypothetical protein 0.0049 0.023 0.0234
Entamoeba histolytica hypothetical protein 0.0058 0.0295 0.9963
Leishmania major hypothetical protein, conserved 0.0079 0.046 0.6794
Echinococcus granulosus histone lysine n methyltransferase suv420h1 0.0132 0.0861 0.173
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0125 0.0807 0.1546
Loa Loa (eye worm) hypothetical protein 0.0183 0.1245 0.1345
Plasmodium vivax histone-lysine N-methyltransferase, putative 0.0081 0.0474 0.5456
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0075 0.0057
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0287 0.2035 0.4099
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0125 0.0807 0.1621
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0027 0.0059 0.0113
Brugia malayi jmjC domain containing protein 0.0094 0.0569 0.0622
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0083 0.0484 1
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0141 0.0927 0.1864
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.023 0.1599 0.3159
Onchocerca volvulus 0.023 0.1599 0.1535
Echinococcus multilocularis histone lysine n methyltransferase suv420h1 0.0132 0.0861 0.173
Schistosoma mansoni protein arginine N-methyltransferase 1 0.003 0.0084 0.0074
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0104 0.0645 1
Trichomonas vaginalis set domain proteins, putative 0.1338 1 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0075 0.0145
Loa Loa (eye worm) hypothetical protein 0.0029 0.0075 0.0065
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0021 0.0016 0.0026
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.003 0.0084 0.0116
Brugia malayi jmjC domain containing protein 0.0036 0.0133 0.0145
Echinococcus granulosus histone lysine n methyltransferase setb1 0.0033 0.0107 0.0209
Brugia malayi NNMT/PNMT/TEMT family protein 0.0872 0.6465 0.7066
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0569 0.1141
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme 0.0104 0.0645 0.1294
Loa Loa (eye worm) hypothetical protein 0.0104 0.065 0.0694
Echinococcus granulosus disco interacting protein 2 0.0038 0.0143 0.0282
Toxoplasma gondii hypothetical protein 0.0083 0.0484 0.4828
Plasmodium falciparum protein arginine N-methyltransferase 1 0.003 0.0084 0.0208
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0104 0.0645 1
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0058 0.0296 0.3021
Loa Loa (eye worm) SET domain-containing protein 0.0287 0.2035 0.2211
Loa Loa (eye worm) hypothetical protein 0.0872 0.6465 0.7061
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0058 0.0296 0.0591
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0125 0.0807 0.8598
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0104 0.0645 1
Toxoplasma gondii hypothetical protein 0.0079 0.046 0.4556
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0072 0.0401 0.072
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.003 0.0084 0.0014
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0145 0.0959 0.1928
Loa Loa (eye worm) hypothetical protein 0.0058 0.0295 0.0306
Schistosoma mansoni protein arginine N-methyltransferase 1 0.003 0.0084 0.0074
Echinococcus multilocularis protein arginine methyltransferase 0.003 0.0084 0.0162
Leishmania major histone-lysine N-methyltransferase, putative 0.0079 0.046 0.6794
Loa Loa (eye worm) SET domain-containing protein 0.0132 0.0861 0.0925
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.0079 0.046 0.6794
Leishmania major modification methylase-like protein 0.0058 0.0296 0.3938
Echinococcus granulosus protein arginine N methyltransferase 8 0.003 0.0084 0.0162
Brugia malayi CXXC zinc finger family protein 0.0061 0.0318 0.0348
Brugia malayi Protein arginine N-methyltransferase 0.0028 0.007 0.0076
Loa Loa (eye worm) hypothetical protein 0.0025 0.0047 0.0034
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0075 0.0065
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0141 0.0927 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0061 0.0318 0.0331
Echinococcus multilocularis protein arginine N methyltransferase 8 0.003 0.0084 0.0162
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0058 0.0295 0.3923
Trypanosoma cruzi histone-lysine N-methyltransferase, putative 0.0079 0.046 0.6794
Trypanosoma brucei Histone methylation protein DOT1, putative 0.0079 0.046 0.6794
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0133 0.0174
Schistosoma mansoni protein arginine N-methyltransferase 1 0.003 0.0084 0.0074
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.0025 0.0049 0.0092
Trypanosoma brucei Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.0079 0.046 0.6794
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0104 0.0645 0.1294
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.003 0.0084 0.0014
Brugia malayi hypothetical protein 0.0058 0.0295 0.0323
Schistosoma mansoni SET domain protein 0.0027 0.0061 0.0028
Echinococcus multilocularis geminin 0.0166 0.1119 0.2252
Echinococcus multilocularis histone lysine n methyltransferase setb1 0.0033 0.0107 0.0209
Echinococcus multilocularis histone h3 methyltransferase 0.0626 0.4602 0.9278
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0051 0.0241 0.4065
Onchocerca volvulus 0.0113 0.0715 0.0645
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0183 0.1245 0.2438
Echinococcus granulosus histone h3 methyltransferase 0.0626 0.4602 0.9278
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0058 0.0296 1
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0058 0.0295 0.9963
Onchocerca volvulus 0.0038 0.0143 0.0068
Toxoplasma gondii DNA methyltransferase 2, putative 0.0058 0.0296 0.2641
Brugia malayi Pre-SET motif family protein 0.0158 0.1056 0.1154
Brugia malayi S-adenosylmethionine decarboxylase proenzyme 0.0104 0.0645 0.0705
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0423 0.0764
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0025 0.0047 0.0089
Schistosoma mansoni cpg binding protein 0.0061 0.0318 0.0551
Loa Loa (eye worm) hypothetical protein 0.0626 0.4602 0.5022
Echinococcus granulosus cpg binding protein 0.0062 0.033 0.066
Brugia malayi F/Y-rich N-terminus family protein 0.003 0.0086 0.0094
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0058 0.0296 0.2641
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.003 0.0084 0.0014
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0021 0.0016 0.0026
Leishmania major S-adenosylmethionine decarboxylase 0.0104 0.0645 1
Leishmania major hypothetical protein, conserved 0.0079 0.046 0.6794
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0058 0.0295 0.3923
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0133 0.0174
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0626 0.4602 0.503
Echinococcus granulosus jumonji domain containing protein 0.004 0.016 0.0317
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0.0075 0.0062
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0051 0.0241 0.227
Loa Loa (eye worm) hypothetical protein 0.0067 0.0364 0.0381
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0104 0.0645 1
Echinococcus granulosus protein arginine N methyltransferase 7 0.0028 0.007 0.0134
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.003 0.0084 0.0161
Trypanosoma cruzi Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.0079 0.046 0.6794
Echinococcus granulosus histone lysine methyltransferase setb 0.0183 0.1245 0.2505
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0075 0.0145
Echinococcus granulosus DNA methyltransferase 2, putative 0.0058 0.0296 0.0591
Loa Loa (eye worm) Carm1-pending protein 0.0141 0.0927 0.0997
Echinococcus granulosus protein arginine methyltransferase 0.003 0.0084 0.0162
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0038 0.0143 0.0195
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0058 0.0296 0.0507
Echinococcus granulosus SET and MYND domain containing protein 3 0.0068 0.0377 0.0755
Schistosoma mansoni hypothetical protein 0.0028 0.007 0.0046
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0306 0.0318
Schistosoma mansoni suppressor of variegation 4-20-related 0.0132 0.0861 0.1656
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.0025 0.0049 0.0092
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0133 0.0262
Schistosoma mansoni histone J3 methyltransferase 0.0626 0.4602 0.9272

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.