Detailed information for compound 1873496
Basic information
Technical information
- TDR Targets ID: 1873496
- Name: 2-(4-methylphenoxy)-N-[[1-(phenylmethyl)indol -3-yl]methylideneamino]acetamide
- MW: 397.469 | Formula: C25H23N3O2
-
H donors: 1
H acceptors: 1
LogP: 4.91
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(COc1ccc(cc1)C)N/N=C/c1cn(c2c1cccc2)Cc1ccccc1
- InChi: 1S/C25H23N3O2/c1-19-11-13-22(14-12-19)30-18-25(29)27-26-15-21-17-28(16-20-7-3-2-4-8-20)24-10-6-5-9-23(21)24/h2-15,17H,16,18H2,1H3,(H,27,29)/b26-15+
- InChiKey: HJRQRNHNAUWGAL-CVKSISIWSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-(4-methylphenoxy)-N-[[1-(phenylmethyl)indol-3-yl]methyleneamino]acetamide
- 2-(4-methylphenoxy)-N-[[1-(phenylmethyl)-3-indolyl]methyleneamino]acetamide
- N-[[1-(benzyl)indol-3-yl]methyleneamino]-2-(4-methylphenoxy)acetamide
- 2-(4-methylphenoxy)-N-[[1-(phenylmethyl)indol-3-yl]methylideneamino]ethanamide
- MLS000592179
- SMR000218376
- p-Tolyloxy-acetic acid [1-(1-benzyl-1H-indol-3-yl)-meth-(E)-ylidene]-hydrazide
- STOCK3S-07923
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Homo sapiens | survival of motor neuron 2, centromeric | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | lamin A/C | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.1093 | 0.1079 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.1586 | 0.1572 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0016 | 0.0016 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0475 | 0.0372 |
| Brugia malayi | intermediate filament protein | 0.0033 | 0.0475 | 0.0415 |
| Schistosoma mansoni | lamin | 0.0033 | 0.0475 | 0.0372 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.3517 | 0.3475 |
| Loa Loa (eye worm) | cytoplasmic intermediate filament protein | 0.0017 | 0.0063 | 0.0063 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.1586 | 0.122 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0382 | 1 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.1093 | 0.1079 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.1228 | 0.1173 |
| Echinococcus granulosus | thymidylate synthase | 0.0382 | 1 | 1 |
| Brugia malayi | Iron-sulfur cluster assembly accessory protein | 0.0058 | 0.1175 | 0.1119 |
| Echinococcus granulosus | survival motor neuron protein 1 | 0.0286 | 0.737 | 0.7365 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0382 | 1 | 1 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0382 | 1 | 1 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0107 | 0.0091 |
| Brugia malayi | hypothetical protein | 0.002 | 0.0123 | 0.006 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0417 | 0.0356 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0033 | 0.0475 | 0.0415 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0019 | 0.0107 | 0.0044 |
| Echinococcus granulosus | lamin dm0 | 0.0033 | 0.0475 | 0.046 |
| Onchocerca volvulus | 0.0058 | 0.1175 | 0.0735 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0286 | 0.737 | 0.737 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0382 | 1 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.1093 | 0.1093 |
| Mycobacterium tuberculosis | Hypothetical protein | 0.0182 | 0.4541 | 0.3512 |
| Schistosoma mansoni | intermediate filament proteins | 0.0033 | 0.0475 | 0.0372 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0709 | 0.065 |
| Echinococcus multilocularis | thymidylate synthase | 0.0382 | 1 | 1 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0107 | 0.0091 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0709 | 0.0709 |
| Echinococcus multilocularis | musashi | 0.0033 | 0.0475 | 0.046 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0382 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0382 | 1 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0382 | 1 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.1586 | 0.122 |
| Loa Loa (eye worm) | hypothetical protein | 0.0019 | 0.0107 | 0.0107 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0382 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0182 | 0.4541 | 0.5 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.3517 | 0.3517 |
| Echinococcus multilocularis | lamin dm0 | 0.0033 | 0.0475 | 0.046 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.3517 | 0.3517 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.1228 | 0.1228 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.0107 | 0.0091 |
| Echinococcus multilocularis | survival motor neuron protein 1 | 0.0286 | 0.737 | 0.7365 |
| Brugia malayi | hypothetical protein | 0.0286 | 0.737 | 0.7353 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0459 | 0.0459 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.1093 | 0.1079 |
| Echinococcus granulosus | intermediate filament protein | 0.0033 | 0.0475 | 0.046 |
| Brugia malayi | hypothetical protein | 0.0182 | 0.4541 | 0.4506 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0.0107 | 0.0091 |
| Schistosoma mansoni | survival motor neuron protein | 0.0058 | 0.1175 | 0.108 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1586 | 0.1495 |
| Schistosoma mansoni | hypothetical protein | 0.0058 | 0.1175 | 0.108 |
| Echinococcus multilocularis | lamin | 0.0033 | 0.0475 | 0.046 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0182 | 0.4541 | 0.4303 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0033 | 0.0475 | 0.0475 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0382 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.1228 | 0.1173 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.0107 | 0.0091 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1093 | 0.0997 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.1093 | 0.1036 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.1228 | 0.1228 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1093 | 0.0997 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0382 | 1 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0382 | 1 | 0.5 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0033 | 0.0475 | 0.0475 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.1586 | 0.1572 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.1093 | 0.1079 |
| Loa Loa (eye worm) | hypothetical protein | 0.003 | 0.0417 | 0.0417 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0019 | 0.0107 | 0.0107 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.1093 | 0.0997 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0019 | 0.0107 | 0.0091 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0019 | 0.0107 | 0.0044 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0475 | 0.0475 |
| Echinococcus granulosus | lamin | 0.0033 | 0.0475 | 0.046 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0709 | 0.0609 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1586 | 0.1495 |
| Onchocerca volvulus | 0.0382 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.0029 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 0.2512 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 4.4668 um | PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 5.0119 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 6.3096 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 7.0795 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 7.3078 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 15.8489 um | PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 18.8699 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 (binding) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | 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 JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] | ChEMBL. | No reference |
| Potency (functional) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 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) | 89.1251 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| Plasmodium falciparum | ChEMBL23 |
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: CHEMBL3190314
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.