Detailed information for compound 1284754

Basic information

Technical information
  • TDR Targets ID: 1284754
  • Name: 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N -(phenylmethyl)piperazine-1-carboxamide
  • MW: 426.484 | Formula: C23H27FN4O3
  • H donors: 2 H acceptors: 3 LogP: 1.75 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC(C(=O)N1CCN(CC1)C(=O)NCc1ccccc1)Cc1ccc(cc1)F
  • InChi: 1S/C23H27FN4O3/c1-17(29)26-21(15-18-7-9-20(24)10-8-18)22(30)27-11-13-28(14-12-27)23(31)25-16-19-5-3-2-4-6-19/h2-10,21H,11-16H2,1H3,(H,25,31)(H,26,29)
  • InChiKey: YQSOGHJBHORMOX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-acetamido-3-(4-fluorophenyl)-1-oxopropyl]-N-(phenylmethyl)-1-piperazinecarboxamide
  • 4-[2-acetamido-3-(4-fluorophenyl)propanoyl]-N-(benzyl)piperazine-1-carboxamide
  • ASN 07023875
  • 4-[2-Acetylamino-3-(4-fluoro-phenyl)-propionyl]-piperazine-1-carboxylic acid benzylamide
  • MLS000030066
  • SMR000007611

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
Brugia malayi CHE-14 protein 0.013 0.2555 0.2555
Loa Loa (eye worm) hypothetical protein 0.013 0.2555 0.2555
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0367 0.0367
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0367 0.0367
Loa Loa (eye worm) voltage-gated potassium channel 0.0036 0.0367 0.0367
Echinococcus granulosus sterol regulatory element binding protein 0.013 0.2555 0.2555
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0148 0.298 0.1607
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0316 0.6902 0.6902
Echinococcus granulosus shaker cognate 0.0036 0.0367 0.0367
Brugia malayi Pre-SET motif family protein 0.0031 0.0229 0.0229
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0229 0.0229
Echinococcus multilocularis transfer RNA-Gly 0.0036 0.0367 0.0367
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0367 0.0367
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0229 1
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0036 0.0367 0.0367
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0316 0.6902 1
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0367 0.0367
Echinococcus multilocularis protein dispatched 1 0.013 0.2555 0.2555
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0229 0.0229
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0229 0.0229
Onchocerca volvulus 0.0243 0.5196 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0448 1 1
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0036 0.0367 0.0367
Echinococcus multilocularis potassium voltage gated channel protein 0.0036 0.0367 0.0367
Echinococcus multilocularis potassium voltage gated channel protein 0.0448 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.0036 0.0367 0.0367
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0316 0.6902 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.6902 0.6902
Echinococcus granulosus Niemann Pick C1 protein 0.013 0.2555 0.2555
Loa Loa (eye worm) hypothetical protein 0.0031 0.0229 0.0229
Echinococcus granulosus voltage gated potassium channel 0.0036 0.0367 0.0367
Trichomonas vaginalis set domain proteins, putative 0.0243 0.5196 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0229 0.0229
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0203 0.0203
Echinococcus granulosus Protein patched homolog 1 0.013 0.2555 0.2555
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.4506 0.4506
Echinococcus multilocularis shaker cognate 0.0036 0.0367 0.0367
Plasmodium falciparum protoporphyrinogen oxidase 0.0021 0 0.5
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0275 0.5938 1
Onchocerca volvulus 0.0031 0.0229 0.0442
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0367 0.0367
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0036 0.0367 0.0367
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0316 0.6902 1
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0036 0.0367 0.0367
Schistosoma mansoni niemann-pick C1 (NPC1) 0.013 0.2555 0.2555
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0316 0.6902 0.6902
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0367 0.0367
Echinococcus granulosus potassium voltage gated channel protein 0.0036 0.0367 0.0367
Brugia malayi Pre-SET motif family protein 0.0213 0.4506 0.4506
Schistosoma mansoni voltage-gated potassium channel 0.0448 1 1
Schistosoma mansoni hypothetical protein 0.0174 0.3578 0.3578
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0296 0.6425 0.9309
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0316 0.6902 1
Echinococcus granulosus potassium voltage gated channel subfamily C 0.0036 0.0367 0.0367
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.0036 0.0367 0.0367
Echinococcus granulosus geminin 0.0174 0.3578 0.3578
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0429 0.9542 0.9542
Plasmodium vivax SET domain protein, putative 0.0031 0.0229 1
Echinococcus multilocularis protein patched 0.013 0.2555 0.2555
Loa Loa (eye worm) hypothetical protein 0.0036 0.0367 0.0367
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0021 0 0.5
Schistosoma mansoni vesicular amine transporter 0.0036 0.0367 0.0367
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0148 0.298 0.1607
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0316 0.6902 0.6902
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0229 0.0229
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0296 0.6425 0.9309
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0148 0.298 0.1607
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0229 0.0229
Echinococcus multilocularis Niemann Pick C1 protein 0.013 0.2555 0.2555
Echinococcus granulosus potassium voltage gated channel protein 0.0448 1 1
Echinococcus granulosus potassium voltage gated channel protein 0.0036 0.0367 0.0367
Schistosoma mansoni hypothetical protein 0.0174 0.3578 0.3578
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0036 0.0367 0.0367
Echinococcus multilocularis potassium voltage gated channel protein 0.0036 0.0367 0.0367
Schistosoma mansoni patched 1 0.013 0.2555 0.2555
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0316 0.6902 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0021 0 0.5
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0036 0.0367 0.0367
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.013 0.2555 0.2555
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0021 0 0.5
Chlamydia trachomatis protoporphyrinogen oxidase 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0448 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0036 0.0367 0.0367
Echinococcus multilocularis sterol regulatory element binding protein 0.013 0.2555 0.2555
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0148 0.298 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0229 0.0229
Echinococcus multilocularis geminin 0.0174 0.3578 0.3578
Schistosoma mansoni voltage-gated potassium channel 0.0448 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0316 0.6902 0.6902

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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