Detailed information for compound 1303272

Basic information

Technical information
  • TDR Targets ID: 1303272
  • Name: methyl 2-acetamido-3,3,3-trifluoro-2-[(5-meth ylpyridin-2-yl)amino]propanoate
  • MW: 305.253 | Formula: C12H14F3N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(C(F)(F)F)(Nc1ccc(cn1)C)NC(=O)C
  • InChi: 1S/C12H14F3N3O3/c1-7-4-5-9(16-6-7)18-11(10(20)21-3,12(13,14)15)17-8(2)19/h4-6H,1-3H3,(H,16,18)(H,17,19)
  • InChiKey: NLHBGCHKKKDCBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridyl)amino]propanoate
  • 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridyl)amino]propanoic acid methyl ester
  • 2-acetamido-3,3,3-trifluoro-2-[(5-methyl-2-pyridyl)amino]propionic acid methyl ester
  • A2631/0111986
  • MLS000768088
  • SMR000431390
  • 2-Acetylamino-3,3,3-trifluoro-2-(5-methyl-pyridin-2-ylamino)-propionic acid methyl ester
  • MixCom6_000536
  • ChemDiv1_028344
  • EU-0019367

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.2187 0.2405
Entamoeba histolytica hypothetical protein 0.0038 0.0418 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.1913 0.2089
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0102 0.0102
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0489 0.0489
Schistosoma mansoni hypothetical protein 0.0038 0.0418 0.0447
Brugia malayi hypothetical protein 0.0038 0.0418 0.0361
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.2187 0.2187
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0489 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0489 0.0524
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0971 0.0971
Loa Loa (eye worm) hypothetical protein 0.0085 0.1766 0.1982
Mycobacterium tuberculosis Probable aminotransferase 0.0151 0.3648 0.5031
Toxoplasma gondii ABC1 family protein 0.0041 0.0489 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0489 0.0524
Brugia malayi mbt repeat family protein 0.0058 0.0971 0.1
Trichomonas vaginalis glutaminase, putative 0.033 0.8761 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0971 0.104
Brugia malayi Bromodomain containing protein 0.0046 0.0646 0.0625
Loa Loa (eye worm) hypothetical protein 0.0027 0.0105 0.0079
Loa Loa (eye worm) hypothetical protein 0.0066 0.1199 0.1332
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0151 0.3648 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0489 0.0519
Loa Loa (eye worm) hypothetical protein 0.0041 0.0489 0.0519
Echinococcus multilocularis tumor protein p63 0.0373 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0489 0.0519
Loa Loa (eye worm) hypothetical protein 0.0058 0.0971 0.1071
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0971 0.104
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0971 0.0971
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0971 0.104
Loa Loa (eye worm) hypothetical protein 0.0046 0.0649 0.0702
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1199 0.1199
Mycobacterium ulcerans hypothetical protein 0.0151 0.3648 0.3819
Loa Loa (eye worm) hypothetical protein 0.0041 0.0489 0.0519
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2187 0.2342
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1385 0.1385
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0418 0.0418
Schistosoma mansoni hypothetical protein 0.0025 0.0036 0.0039
Loa Loa (eye worm) hypothetical protein 0.0052 0.0796 0.0871
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0971 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2187 0.2342
Mycobacterium tuberculosis Possible penicillin-binding protein 0.026 0.6769 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0105 0.5
Loa Loa (eye worm) beta-lactamase 0.0041 0.0489 0.0519
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.2187 0.2464
Brugia malayi PHD-finger family protein 0.003 0.0184 0.0091
Entamoeba histolytica hypothetical protein 0.0038 0.0418 0.5
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.5813 0.5813
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0971 0.0971
Entamoeba histolytica hypothetical protein 0.0038 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.073 0.0795
Brugia malayi follicle stimulating hormone receptor 0.0246 0.6363 0.723
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0418 0.0447
Loa Loa (eye worm) hypothetical protein 0.0041 0.0489 0.0519
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0489 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0246 0.6363 0.7251
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0102 0.0102
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.2187 0.2187
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.5813 0.5813
Schistosoma mansoni bromodomain containing protein 0.0076 0.1509 0.1616
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0489 0.0489
Onchocerca volvulus 0.0055 0.0887 0.8255
Mycobacterium ulcerans glutaminase 0.033 0.8761 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1385 0.1385
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0887 0.095
Loa Loa (eye worm) glutaminase 2 0.033 0.8761 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0151 0.3648 0.5031
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0105 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0971 0.0971
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1199 0.1199
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1199 0.1199
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.2187 0.2342
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1199 0.1284
Brugia malayi beta-lactamase family protein 0.0041 0.0489 0.0444
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1199 0.1263
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0489 1
Loa Loa (eye worm) glutaminase 0.033 0.8761 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0565 0.0565
Schistosoma mansoni glutaminase 0.033 0.8761 0.9386
Onchocerca volvulus 0.0058 0.0971 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0489 0.0519
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.2187 0.2187
Brugia malayi glutaminase DH11.1 0.033 0.8761 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0151 0.3648 0.3819
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0418 0.0418
Brugia malayi mbt repeat family protein 0.0058 0.0971 0.1
Brugia malayi beta-lactamase family protein 0.0041 0.0489 0.0444
Brugia malayi Cytochrome P450 family protein 0.0049 0.0723 0.0714
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.2187 0.2187
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0102 0.011
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0151 0.3648 0.3819
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0565 0.0565
Loa Loa (eye worm) MBCTL1 0.0066 0.1199 0.1332
Loa Loa (eye worm) hypothetical protein 0.0055 0.0887 0.0975
Entamoeba histolytica hypothetical protein 0.0038 0.0418 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0489 0.0519
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0489 0.0444
Schistosoma mansoni hypothetical protein 0.035 0.9334 1
Leishmania major hypothetical protein, conserved 0.0041 0.0489 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0723 0.0787
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0971 0.1071
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1199 0.1199
Brugia malayi beta-lactamase 0.0041 0.0489 0.0444
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0489 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 55.7 um PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ] ChEMBL. No reference
EC50 (functional) > 55.7 um PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ] ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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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