Detailed information for compound 1397531

Basic information

Technical information
  • TDR Targets ID: 1397531
  • Name: ethyl 3-amino-4-(4-fluorophenyl)-2-propan-2-y lbutanoate
  • MW: 267.339 | Formula: C15H22FNO2
  • H donors: 1 H acceptors: 1 LogP: 2.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(C(Cc1ccc(cc1)F)N)C(C)C
  • InChi: 1S/C15H22FNO2/c1-4-19-15(18)14(10(2)3)13(17)9-11-5-7-12(16)8-6-11/h5-8,10,13-14H,4,9,17H2,1-3H3
  • InChiKey: UTBUMZRCKSPAIC-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 3-amino-4-(4-fluorophenyl)-2-isopropyl-butanoate
  • 3-amino-4-(4-fluorophenyl)-2-isopropylbutanoic acid ethyl ester
  • 3-amino-4-(4-fluorophenyl)-2-isopropyl-butyric acid ethyl ester
  • ethyl 3-amino-4-(4-fluorophenyl)-2-propan-2-yl-butanoate
  • MLS000682827
  • SMR000312184
  • ethyl 3-amino-4-(4-fluorophenyl)-2-isopropylbutanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

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
Loa Loa (eye worm) hypothetical protein 0.0039 0.0173 0.2372
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Hypothetical protein 0.0358 0.3612 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0515 0.1424
Brugia malayi Thioredoxin family protein 0.0358 0.3612 1
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0173 1
Mycobacterium leprae Conserved hypothetical protein 0.0358 0.3612 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0173 0.0478
Trichomonas vaginalis peptide N-glycanase, putative 0.0358 0.3612 1
Loa Loa (eye worm) beta-lactamase 0.0039 0.0173 0.2372
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0173 0.0478
Toxoplasma gondii ABC1 family protein 0.0039 0.0173 0.5
Mycobacterium ulcerans hypothetical protein 0.0039 0.0173 0.0478
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0173 1
Mycobacterium ulcerans transglutaminase family protein 0.0358 0.3612 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0173 0.2372
Loa Loa (eye worm) hypothetical protein 0.0039 0.0173 0.2372
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0173 0.0478
Leishmania major hypothetical protein, conserved 0.0039 0.0173 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Conserved protein 0.0358 0.3612 1
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0515 0.1424
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Conserved hypothetical protein 0.0358 0.3612 1
Giardia lamblia Hypothetical protein 0.0358 0.3612 1
Brugia malayi beta-lactamase family protein 0.0039 0.0173 0.0478
Brugia malayi jmjC domain containing protein 0.0071 0.0515 0.1424
Giardia lamblia Transglutaminase/protease, putative 0.0358 0.3612 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0515 0.1424
Mycobacterium tuberculosis Long conserved protein 0.0358 0.3612 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0173 0.0478
Loa Loa (eye worm) hypothetical protein 0.0091 0.0728 1
Schistosoma mansoni hypothetical protein 0.0358 0.3612 1
Trichomonas vaginalis esterase, putative 0.0039 0.0173 0.0478
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0173 0.0478
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0173 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0173 0.0478
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0173 0.0478
Schistosoma mansoni eyes absent homolog 0.0091 0.0728 0.2015
Mycobacterium ulcerans lipase LipD 0.0039 0.0173 0.0478
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Conserved protein 0.0039 0.0173 0.0478
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0515 0.7068
Echinococcus granulosus Transglutaminase 0.0358 0.3612 1
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0173 0.0478
Brugia malayi hypothetical protein 0.0091 0.0728 0.2015
Brugia malayi jmjC domain containing protein 0.0071 0.0515 0.1424
Mycobacterium ulcerans hypothetical protein 0.0358 0.3612 1
Brugia malayi beta-lactamase family protein 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Conserved protein 0.0039 0.0173 0.0478
Mycobacterium ulcerans putative transglutaminase-like protein 0.0358 0.3612 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0515 0.1424
Echinococcus multilocularis Transglutaminase 0.0358 0.3612 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0515 0.1424
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0173 0.0478
Loa Loa (eye worm) hypothetical protein 0.0091 0.0728 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0173 0.2372
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0515 0.1424
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0515 0.1424
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0251 0.2457 0.6803
Mycobacterium ulcerans beta-lactamase 0.0039 0.0173 0.0478
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0173 0.2372
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0173 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Conserved protein 0.0039 0.0173 0.0478
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Conserved hypothetical protein 0.0358 0.3612 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0173 0.2372
Loa Loa (eye worm) hypothetical protein 0.0039 0.0173 0.2372
Mycobacterium ulcerans hypothetical protein 0.0358 0.3612 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0173 0.0478
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0173 0.0478
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0173 0.0478
Mycobacterium leprae Conserved hypothetical protein 0.0358 0.3612 1
Brugia malayi beta-lactamase 0.0039 0.0173 0.0478

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) > 30 % Inhibition of OGT (unknown origin) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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