Detailed information for compound 604785

Basic information

Technical information
  • TDR Targets ID: 604785
  • Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-( furan-2-carbonyl)piperazin-1-yl]acetamide
  • MW: 415.794 | Formula: C18H17ClF3N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1Cl)C(F)(F)F)CN1CCN(CC1)C(=O)c1ccco1
  • InChi: 1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
  • InChiKey: OXKNHBBDOIMFFQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-furyl-oxomethyl)-1-piperazinyl]acetamide
  • N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-furan-2-ylcarbonylpiperazin-1-yl)ethanamide
  • SMR000033454
  • MLS000047443
  • N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2-furoyl)piperazin-1-yl]acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens lysophospholipase I Starlite/ChEMBL References
Homo sapiens lysophospholipase II Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Phospholipase/Carboxylesterase family protein Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma cruzi lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Cryptosporidium hominis carboxylesterase Get druggable targets OG5_127329 All targets in OG5_127329
Neospora caninum hypothetical protein Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus granulosus acyl protein thioesterase 12 Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania mexicana lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma cruzi lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma brucei gambiense lysophospholipase, putative,alpha/beta hydrolase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127329 All targets in OG5_127329
Candida albicans likely Phospholipase/Carboxylesterase similar to S. cerevisiae YLR118C Get druggable targets OG5_127329 All targets in OG5_127329
Toxoplasma gondii phospholipase/carboxylesterase Get druggable targets OG5_127329 All targets in OG5_127329
Cryptosporidium parvum carboxylesterase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Loa Loa (eye worm) phospholipase/Carboxylesterase Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus granulosus acyl protein thioesterase 1 Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Wolbachia endosymbiont of Brugia malayi esterase Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus multilocularis acyl protein thioesterase 1 Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania donovani lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma japonicum ko:K06130 lysophospholipase II, putative Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania major lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma congolense lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Trypanosoma brucei lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Candida albicans likely Phospholipase/Carboxylesterase similar to S. cerevisiae YLR118C Get druggable targets OG5_127329 All targets in OG5_127329
Echinococcus multilocularis acyl protein thioesterase 12 Get druggable targets OG5_127329 All targets in OG5_127329
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania infantum lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) Get druggable targets OG5_127329 All targets in OG5_127329
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) Get druggable targets OG5_127329 All targets in OG5_127329
Leishmania braziliensis lysophospholipase, putative Get druggable targets OG5_127329 All targets in OG5_127329
Chlamydia trachomatis lysophospholipase esterase Get druggable targets OG5_127329 All targets in OG5_127329
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei lysophospholipase, putative lysophospholipase I 196 aa 207 aa 29.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) phospholipase/Carboxylesterase 0.0100633 0.5 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0073 0 0.5
Trypanosoma cruzi lysophospholipase, putative 0.0073 0 0.5
Trypanosoma cruzi lysophospholipase, putative 0.0100633 0.5 0.5
Brugia malayi Phospholipase/Carboxylesterase family protein 0.0100633 0.5 0.5
Trypanosoma brucei lysophospholipase, putative 0.0100633 0.5 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0100633 0.5 0.5
Leishmania major lysophospholipase, putative 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Wolbachia endosymbiont of Brugia malayi esterase 0.0100633 0.5 0.5
Echinococcus granulosus acyl protein thioesterase 12 0.0100633 0.5 0.5
Echinococcus multilocularis acyl protein thioesterase 12 0.0100633 0.5 0.5
Echinococcus granulosus acyl protein thioesterase 1 0.0100633 0.5 0.5
Chlamydia trachomatis lysophospholipase esterase 0.0073 0 0.5
Trypanosoma brucei lysophospholipase, putative 0.0073 0 0.5
Chlamydia trachomatis lysophospholipase esterase 0.0100633 0.5 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0073 0 0.5
Echinococcus multilocularis acyl protein thioesterase 1 0.0100633 0.5 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0073 0 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0100633 0.5 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Toxoplasma gondii phospholipase/carboxylesterase 0.0073 0 0.5
Leishmania major lysophospholipase, putative 0.0100633 0.5 0.5
Toxoplasma gondii phospholipase/carboxylesterase 0.0100633 0.5 0.5
Trypanosoma cruzi lysophospholipase, putative 0.0073 0 0.5
Trypanosoma cruzi lysophospholipase, putative 0.0100633 0.5 0.5
Wolbachia endosymbiont of Brugia malayi esterase 0.0073 0 0.5
Schistosoma mansoni acyl-protein thioesterase 12 (lysophospholipase III) 0.0100633 0.5 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 4.04 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 4.04 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 10 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) > 10 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (binding) 10 uM PubChem BioAssay. Late stage assay provider results from the probe development effort to identify selective inhibitors of LYPLA2: fluorescence-based biochemical dose-response assay. (Class of assay: confirmatory) ChEMBL. No reference
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Ki (binding) = 300 nM Inhibition of APT1 (unknown origin) by FluPol-ABPP assay ChEMBL. 25558349
Ki (binding) > 10 uM Inhibition of APT2 (unknown origin) by FluPol-ABPP assay ChEMBL. 25558349
Potency (functional) 1.6511 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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 for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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 18579783

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

1 literature reference was collected for this gene.

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