Detailed information for compound 1603414
Basic information
Technical information
- TDR Targets ID: 1603414
- Name: N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyp henyl]methylideneamino]pyridine-3-carboxamide
- MW: 418.445 | Formula: C23H22N4O4
-
H donors: 2
H acceptors: 3
LogP: 2.37
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)/C=N/NC(=O)c1cccnc1
- InChi: 1S/C23H22N4O4/c1-16(28)26-20-6-8-21(9-7-20)31-15-19-12-17(5-10-22(19)30-2)13-25-27-23(29)18-4-3-11-24-14-18/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)/b25-13+
- InChiKey: LYEJVRPSQUPJRB-DHRITJCHSA-N
Network
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Synonyms
- N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxy-phenyl]methyleneamino]pyridine-3-carboxamide
- N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyleneamino]-3-pyridinecarboxamide
- N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxy-benzylidene]amino]nicotinamide
- N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxy-phenyl]methylideneamino]pyridine-3-carboxamide
- MLS001047174
- N-(4-{2-Methoxy-5-[(pyridine-3-carbonyl)-hydrazonomethyl]-benzyloxy}-phenyl)-acetamide
- SMR000427527
- STOCK1S-57546
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | microtubule-associated protein tau | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | isocitrate dehydrogenase 1 (NADP+), soluble | Starlite/ChEMBL | No references |
| Homo sapiens | apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D | 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 |
|---|---|---|---|---|---|
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
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 | 0.0444 | 0.0444 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.0271 | 0.0326 |
| Leishmania major | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0 | 0.5 |
| Echinococcus multilocularis | activated cdc42 kinase 1 | 0.0697 | 0.8321 | 0.8321 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0444 | 0.0534 |
| Loa Loa (eye worm) | hypothetical protein | 0.027 | 0.3086 | 0.3709 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0444 | 0.0444 |
| Trypanosoma cruzi | isocitrate dehydrogenase, putative | 0.0019 | 0 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0444 | 0.0444 |
| Loa Loa (eye worm) | hypothetical protein | 0.0365 | 0.4248 | 0.5105 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 0.3043 | 0.3657 |
| Schistosoma mansoni | tyrosine kinase | 0.027 | 0.3086 | 0.3086 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.0271 | 0.0271 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0444 | 0.0444 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.2279 | 0.2279 |
| Schistosoma mansoni | microtubule-associated protein tau | 0.0833 | 1 | 1 |
| Echinococcus multilocularis | transfer RNA-Thr | 0.0697 | 0.8321 | 0.8321 |
| Echinococcus multilocularis | protein KINase family member (kin 25) | 0.027 | 0.3086 | 0.3086 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.0271 | 0.0326 |
| Loa Loa (eye worm) | hypothetical protein | 0.0697 | 0.8321 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0505 | 0.0607 |
| Trypanosoma brucei | isocitrate dehydrogenase, putative | 0.0019 | 0 | 0.5 |
| Echinococcus granulosus | activated cdc42 kinase 1 | 0.0697 | 0.8321 | 0.8321 |
| Echinococcus granulosus | geminin | 0.0205 | 0.2279 | 0.2279 |
| Mycobacterium tuberculosis | Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) | 0.0019 | 0 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0444 | 0.0444 |
| Trypanosoma cruzi | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0505 | 0.0607 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 0.3043 | 0.3657 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.2279 | 0.2279 |
| Plasmodium vivax | isocitrate dehydrogenase [NADP], mitochondrial, putative | 0.0019 | 0 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0444 | 0.0444 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0 | 0.5 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.027 | 0.3086 | 0.3086 |
| Toxoplasma gondii | isocitrate dehydrogenase | 0.0019 | 0 | 0.5 |
| Trypanosoma brucei | isocitrate dehydrogenase [NADP], mitochondrial precursor, putative | 0.0019 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0693 | 0.8277 | 0.9948 |
| Plasmodium falciparum | isocitrate dehydrogenase [NADP], mitochondrial | 0.0019 | 0 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.0697 | 0.8321 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0444 | 0.0444 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0505 | 0.0607 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0444 | 0.0534 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0505 | 0.0607 |
| Echinococcus granulosus | activated cdc42 kinase 1 | 0.0697 | 0.8321 | 0.8321 |
| Echinococcus multilocularis | microtubule associated protein 2 | 0.0833 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0365 | 0.4248 | 0.5105 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.2279 | 0.2279 |
| Onchocerca volvulus | 0.0365 | 0.4248 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 1.4581 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) | 2.5119 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.9811 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 4.1095 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) | 8.1995 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) | 11.1556 uM | PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5168 uM | PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5168 uM | PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 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) | 17.7828 uM | PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 18.526 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) | 19.9526 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 28.1838 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 32.6294 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| 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: CHEMBL1967583
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.