Detailed information for compound 821921
Basic information
Technical information
- TDR Targets ID: 821921
- Name: 2-[4-methoxy-3-(pyridin-2-yloxymethyl)phenyl] -3-phenyl-1,2-dihydroquinazolin-4-one
- MW: 437.49 | Formula: C27H23N3O3
-
H donors: 1
H acceptors: 2
LogP: 5.02
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1COc1ccccn1)C1Nc2ccccc2C(=O)N1c1ccccc1
- InChi: 1S/C27H23N3O3/c1-32-24-15-14-19(17-20(24)18-33-25-13-7-8-16-28-25)26-29-23-12-6-5-11-22(23)27(31)30(26)21-9-3-2-4-10-21/h2-17,26,29H,18H2,1H3
- InChiKey: DETDYMJZZFQJKA-UHFFFAOYSA-N
Network
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Synonyms
- 2-[4-methoxy-3-(2-pyridyloxymethyl)phenyl]-3-phenyl-1,2-dihydroquinazolin-4-one
- Oprea1_209285
- BIM-0006133.P001
- ChemDiv1_003551
- CBMicro_006243
- STOCK1S-70882
- 2-{4-methoxy-3-[(2-pyridinyloxy)methyl]phenyl}-3-phenyl-2,3-dihydro-4(1H)-quinazolinone
- MLS000572389
- SMR000194349
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Schistosoma mansoni | Thioredoxin glutathione reductase | Starlite/ChEMBL | No references |
| Homo sapiens | ATPase family, AAA domain containing 5 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Putative ferredoxin reductase | 0.0104 | 0.0569 | 0.0569 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.0185 | 0.0299 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.0185 | 0.0185 |
| Mycobacterium tuberculosis | Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB | 0.0104 | 0.0569 | 0.0569 |
| Echinococcus multilocularis | atpase aaa+ type core atpase aaa type core | 0.0979 | 0.6201 | 1 |
| Mycobacterium tuberculosis | Probable NADH dehydrogenase Ndh | 0.0104 | 0.0569 | 0.0569 |
| Loa Loa (eye worm) | glutathione reductase | 0.0046 | 0.0192 | 1 |
| Mycobacterium tuberculosis | Probable reductase | 0.0104 | 0.0569 | 0.0569 |
| Plasmodium falciparum | thioredoxin reductase | 0.0046 | 0.0192 | 1 |
| Echinococcus multilocularis | thioredoxin glutathione reductase | 0.0046 | 0.0196 | 0.0316 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0185 | 1 |
| Plasmodium falciparum | glutathione reductase | 0.0046 | 0.0192 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0185 | 0.2205 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0185 | 0.9639 |
| Brugia malayi | Thioredoxin reductase | 0.0046 | 0.0192 | 1 |
| Mycobacterium tuberculosis | NAD(P)H quinone reductase LpdA | 0.0116 | 0.0644 | 0.0644 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0185 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0185 | 1 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.0185 | 0.9446 |
| Plasmodium vivax | glutathione reductase, putative | 0.0046 | 0.0192 | 1 |
| Mycobacterium tuberculosis | Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras | 0.0116 | 0.0644 | 0.0644 |
| Mycobacterium tuberculosis | Probable histidinol dehydrogenase HisD (HDH) | 0.1569 | 1 | 1 |
| Echinococcus granulosus | thioredoxin glutathione reductase | 0.0046 | 0.0196 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0185 | 1 |
| Mycobacterium tuberculosis | NADPH-dependent mycothiol reductase Mtr | 0.0046 | 0.0192 | 0.0192 |
| Loa Loa (eye worm) | thioredoxin reductase | 0.0046 | 0.0192 | 1 |
| Plasmodium vivax | thioredoxin reductase, putative | 0.0046 | 0.0192 | 1 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.0185 | 0.2205 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0185 | 0.9639 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.0155 | 0.0155 |
| Treponema pallidum | NADH oxidase | 0.0016 | 0 | 0.5 |
| Mycobacterium leprae | DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE | 0.0116 | 0.0644 | 0.0496 |
| Mycobacterium tuberculosis | Probable dehydrogenase | 0.0104 | 0.0569 | 0.0569 |
| Mycobacterium tuberculosis | Probable membrane NADH dehydrogenase NdhA | 0.0104 | 0.0569 | 0.0569 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0185 | 0.9639 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0116 | 0.0644 | 0.0644 |
| Chlamydia trachomatis | dihydrolipoyl dehydrogenase | 0.0016 | 0 | 0.5 |
| Leishmania major | trypanothione reductase | 0.0046 | 0.0192 | 1 |
| Mycobacterium leprae | PROBABLE NADH DEHYDROGENASE NDH | 0.0104 | 0.0569 | 0.042 |
| Trypanosoma cruzi | trypanothione reductase, putative | 0.0046 | 0.0192 | 1 |
| Mycobacterium ulcerans | histidinol dehydrogenase | 0.1569 | 1 | 1 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0185 | 1 |
| Brugia malayi | glutathione reductase | 0.0046 | 0.0192 | 1 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.0185 | 0.9639 |
| Toxoplasma gondii | thioredoxin reductase | 0.0046 | 0.0192 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0185 | 0.9639 |
| Giardia lamblia | NADH oxidase lateral transfer candidate | 0.0016 | 0 | 0.5 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.0185 | 0.9639 |
| Trypanosoma brucei | trypanothione reductase | 0.0046 | 0.0192 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 2.8184 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 9.285 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) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.5821 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) | 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) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 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) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 50.1187 uM | PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] | 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: CHEMBL1519611
- Search by Saint Jude
Bibliographic References
No literature references available for this target.
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