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
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 | lysophospholipase II | Starlite/ChEMBL | References |
| Homo sapiens | lysophospholipase I | Starlite/ChEMBL | References |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Schistosoma mansoni | acyl-protein thioesterase 12 (lysophospholipase III) | 0.0073 | 0 | 0.5 |
| Trypanosoma brucei | lysophospholipase, putative | 0.0073 | 0 | 0.5 |
| Trypanosoma cruzi | 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 |
| Schistosoma mansoni | acyl-protein thioesterase 12 (lysophospholipase III) | 0.0073 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 1 | 1 |
| Echinococcus granulosus | acyl protein thioesterase 1 | 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 |
| Schistosoma mansoni | acyl-protein thioesterase 12 (lysophospholipase III) | 0.0073 | 0 | 0.5 |
| Toxoplasma gondii | phospholipase/carboxylesterase | 0.0073 | 0 | 0.5 |
| Chlamydia trachomatis | lysophospholipase esterase | 0.0100633 | 0.5 | 0.5 |
| Chlamydia trachomatis | lysophospholipase esterase | 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 |
| Trypanosoma cruzi | lysophospholipase, putative | 0.0073 | 0 | 0.5 |
| Echinococcus multilocularis | acyl protein thioesterase 1 | 0.0100633 | 0.5 | 0.5 |
| Toxoplasma gondii | phospholipase/carboxylesterase | 0.0100633 | 0.5 | 0.5 |
| Trypanosoma brucei | lysophospholipase, putative | 0.0100633 | 0.5 | 0.5 |
| Brugia malayi | Phospholipase/Carboxylesterase family protein | 0.0100633 | 0.5 | 0.5 |
| Trypanosoma cruzi | lysophospholipase, putative | 0.0073 | 0 | 0.5 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 1 | 1 |
| Trypanosoma cruzi | lysophospholipase, putative | 0.0100633 | 0.5 | 0.5 |
| Echinococcus multilocularis | acyl protein thioesterase 12 | 0.0100633 | 0.5 | 0.5 |
| Echinococcus granulosus | acyl protein thioesterase 12 | 0.0100633 | 0.5 | 0.5 |
| Loa Loa (eye worm) | phospholipase/Carboxylesterase | 0.0100633 | 0.5 | 0.5 |
| Leishmania major | lysophospholipase, putative | 0.0100633 | 0.5 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | esterase | 0.0100633 | 0.5 | 0.5 |
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.
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
- ChEMBL: CHEMBL600764
- Search by Novartis-GNF Malaria Box
- Search by Saint Jude
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.