Detailed information for compound 1451523

Basic information

Technical information
  • TDR Targets ID: 1451523
  • Name: N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl ]-2-(5-nitropyridin-2-yl)sulfanylacetamide
  • MW: 442.412 | Formula: C18H17F3N4O4S
  • H donors: 1 H acceptors: 4 LogP: 3.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1N1CCOCC1)C(F)(F)F)CSc1ccc(cn1)[N+](=O)[O-]
  • InChi: 1S/C18H17F3N4O4S/c19-18(20,21)12-1-3-15(24-5-7-29-8-6-24)14(9-12)23-16(26)11-30-17-4-2-13(10-22-17)25(27)28/h1-4,9-10H,5-8,11H2,(H,23,26)
  • InChiKey: AMRPUWHNUVBZSW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-morpholino-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridyl)sulfanyl]acetamide
  • N-[2-morpholino-5-(trifluoromethyl)phenyl]-2-[(5-nitro-2-pyridyl)thio]acetamide
  • N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(5-nitropyridin-2-yl)sulfanyl-ethanamide
  • ZINC02888440

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0797 0.2058
Echinococcus multilocularis choline O acetyltransferase 0.0088 0.0955 0.1994
Plasmodium vivax SET domain protein, putative 0.0029 0.0142 0.2818
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.045 0.1461
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0409 0.1055
Echinococcus granulosus snurportin 1 0.0298 0.3874 0.8093
Schistosoma mansoni hypothetical protein 0.0041 0.0307 0.0792
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0088 0.0955 0.4448
Brugia malayi Pre-SET motif family protein 0.0029 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.0119 0.1383 0.1383
Onchocerca volvulus 0.0232 0.2959 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0158 0.0288
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0172 0.212 0.4429
Loa Loa (eye worm) hypothetical protein 0.003 0.0158 0.0158
Schistosoma mansoni importin beta-1 0.0028 0.0123 0.0318
Trichomonas vaginalis importin beta-1, putative 0.0023 0.005 0.0099
Trichomonas vaginalis set domain proteins, putative 0.0232 0.2959 1
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0088 0.0955 0.1959
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0307 0.0307
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0142 0.2818
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.045 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0123 0.0123
Brugia malayi Choline O-acetyltransferase 0.0088 0.0955 0.0955
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0142 0.0366
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.045 1
Onchocerca volvulus 0.0088 0.0955 0.2885
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0571 0.0571
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0172 0.212 0.4429
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0142 0.0366
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.0099
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.3874 0.3874
Leishmania major hypothetical protein, conserved 0.003 0.0158 0.0288
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0127 0.0265
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0571 0.0571
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0158 0.0288
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0391 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0797 0.0797
Echinococcus granulosus choline O acetyltransferase 0.0088 0.0955 0.1994
Onchocerca volvulus Huntingtin homolog 0.0119 0.1383 0.4404
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.045 0.1461
Schistosoma mansoni ran 0.0021 0.0021 0.0054
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0142 0.0296
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0088 0.0955 0.4448
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0797 0.2058
Onchocerca volvulus 0.0088 0.0955 0.2885
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.2165 0.4523
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0158 0.3712
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0158 0.3197
Echinococcus multilocularis tumor protein p63 0.0331 0.4334 0.9053
Leishmania major carnitine/choline acetyltransferase, putative 0.0088 0.0955 0.1959
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0142 0.0296
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0955 0.1959
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.2568 0.2568
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0029 0.0142 0.0142
Brugia malayi hypothetical protein 0.0119 0.1383 0.1383
Onchocerca volvulus 0.0088 0.0955 0.2885
Brugia malayi TAR-binding protein 0.0076 0.0797 0.0797
Loa Loa (eye worm) RNA binding protein 0.0076 0.0797 0.0797
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0021 0.0044
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.005 0.0061
Echinococcus granulosus tar DNA binding protein 0.0076 0.0797 0.1666
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0142 0.0366
Brugia malayi hypothetical protein 0.002 0.0008 0.0008
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0391 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0088 0.0955 0.0955
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0955 0.1959
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0158 0.3197
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0797 0.1666
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0142 0.0296
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0142 0.0366
Loa Loa (eye worm) hypothetical protein 0.0119 0.1383 0.1383
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.045 0.094
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0158 0.0654
Echinococcus granulosus importin subunit beta 1 0.0028 0.0123 0.0258
Loa Loa (eye worm) hypothetical protein 0.0088 0.0955 0.0955
Loa Loa (eye worm) hypothetical protein 0.006 0.0571 0.0571
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0797 0.2058
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0123 0.0488
Leishmania major importin beta-1 subunit, putative 0.0023 0.005 0.0061
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0123 0.2385
Brugia malayi RNA binding protein 0.0076 0.0797 0.0797
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0955 0.1959
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0797 0.0797
Brugia malayi Choline O-acetyltransferase 0.0088 0.0955 0.0955
Schistosoma mansoni ran 0.0021 0.0021 0.0054
Plasmodium falciparum importin beta, putative 0.0028 0.0123 0.2769
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0364 0.4787 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0021 0.0044
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0088 0.0955 0.4448
Loa Loa (eye worm) hypothetical protein 0.0739 1 1
Schistosoma mansoni choline o-acyltransferase 0.0088 0.0955 0.2464
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0797 0.0797
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0088 0.0955 0.1959
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0172 0.212 0.4405
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0172 0.212 0.212
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0797 0.2058
Leishmania major carnitine palmitoyltransferase-like protein 0.0172 0.212 0.4405
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0088 0.0955 0.1959
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0797 0.2058
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0088 0.0955 0.1959
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.2165 0.2165
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0021 0.0021
Echinococcus multilocularis snurportin 1 0.0298 0.3874 0.8093
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.2097 0.438
Loa Loa (eye worm) acetyltransferase 0.0175 0.2165 0.2165
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0391 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.2165 0.5589
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0955 0.1959
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0571 0.0571
Entamoeba histolytica hypothetical protein 0.0023 0.005 0.0785
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0123 0.0258
Plasmodium vivax importin-beta 2, putative 0.0028 0.0123 0.2385
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0088 0.0955 0.1959
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0172 0.212 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0307 0.0307
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.005 0.0099
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0123 0.0488
Schistosoma mansoni hypothetical protein 0.0298 0.3874 1
Brugia malayi hypothetical protein 0.003 0.0158 0.0158
Brugia malayi Pre-SET motif family protein 0.0204 0.2568 0.2568
Echinococcus granulosus tumor protein p63 0.0331 0.4334 0.9053
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0364 0.4787 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0088 0.0955 0.0955
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0364 0.4787 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0123 0.0123
Trypanosoma brucei hypothetical protein, conserved 0.0088 0.0955 0.4448
Onchocerca volvulus Huntingtin homolog 0.0119 0.1383 0.4404
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.045 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0364 0.4787 1
Schistosoma mansoni choline o-acyltransferase 0.0088 0.0955 0.2464
Onchocerca volvulus 0.0048 0.0409 0.0947
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0172 0.212 0.212
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0955 0.1959
Onchocerca volvulus 0.0088 0.0955 0.2885
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0364 0.4787 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0088 0.0955 0.0955
Loa Loa (eye worm) hypothetical protein 0.0048 0.0409 0.0409
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0158 0.3712
Brugia malayi RNA, U transporter 1 0.0079 0.0838 0.0838

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

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