Detailed information for compound 1412881
Basic information
Technical information
- TDR Targets ID: 1412881
- Name: [3-[(2-methylphenyl)carbamoyloxy]phenyl] benz oate
- MW: 347.364 | Formula: C21H17NO4
-
H donors: 1
H acceptors: 2
LogP: 4.84
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccccc1C)Oc1cccc(c1)OC(=O)c1ccccc1
- InChi: 1S/C21H17NO4/c1-15-8-5-6-13-19(15)22-21(24)26-18-12-7-11-17(14-18)25-20(23)16-9-3-2-4-10-16/h2-14H,1H3,(H,22,24)
- InChiKey: XKXZYDFVRYKEKB-UHFFFAOYSA-N
Network
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Synonyms
- benzoic acid [3-[[(2-methylphenyl)amino]-oxomethoxy]phenyl] ester
- benzoic acid [3-[(2-methylphenyl)carbamoyloxy]phenyl] ester
- NSC191441
- MLS000756428
- SMR000528726
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | TAR DNA binding protein | Starlite/ChEMBL | No references |
| Photinus pyralis | Luciferin 4-monooxygenase | Starlite/ChEMBL | No references |
| Influenza A virus | Nonstructural protein 1 | 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 |
|---|---|---|---|---|
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0775 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0269 | 0.3287 | 0.3222 |
| Mycobacterium leprae | PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) | 0.0269 | 0.3287 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.0731 | 0.0731 |
| Mycobacterium ulcerans | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0269 | 0.3287 | 1 |
| Loa Loa (eye worm) | dUTP diphosphatase | 0.0775 | 1 | 1 |
| Chlamydia trachomatis | deoxycytidine triphosphate deaminase | 0.0269 | 0.3287 | 0.3287 |
| Entamoeba histolytica | hypothetical protein | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.0731 | 0.0731 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.0096 | 0.5 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative | 0.0775 | 1 | 1 |
| Schistosoma mansoni | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0775 | 1 | 1 |
| Toxoplasma gondii | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.0775 | 1 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.0731 | 0.0731 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.0096 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0096 | 0.0096 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0096 | 0.0292 |
| Plasmodium vivax | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.0775 | 1 | 1 |
| Mycobacterium tuberculosis | Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) | 0.0029 | 0.0096 | 0.0292 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.0731 | 0.0641 |
| Mycobacterium ulcerans | fatty-acid-CoA ligase | 0.0029 | 0.0096 | 0.0292 |
| Mycobacterium ulcerans | long-chain-fatty-acid--CoA ligase | 0.0029 | 0.0096 | 0.0292 |
| Mycobacterium ulcerans | long-chain-fatty-acid-CoA ligase | 0.0029 | 0.0096 | 0.0292 |
| Echinococcus multilocularis | dUTP pyrophosphatase | 0.0775 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0506 | 0.643 | 0.6395 |
| Plasmodium falciparum | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0775 | 1 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0096 | 0.0292 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.0731 | 0.0641 |
| Mycobacterium tuberculosis | Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) | 0.0029 | 0.0096 | 0.0292 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0096 | 0.0096 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.0731 | 0.0641 |
| Entamoeba histolytica | hypothetical protein | 0.0506 | 0.643 | 0.6395 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative | 0.0775 | 1 | 1 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0775 | 1 | 1 |
| Mycobacterium ulcerans | deoxycytidine triphosphate deaminase | 0.0269 | 0.3287 | 1 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0096 | 0.0096 |
| Entamoeba histolytica | deoxycytidine triphosphate deaminase, putative | 0.0269 | 0.3287 | 0.3222 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein | 0.0775 | 1 | 1 |
| Echinococcus granulosus | dUTP pyrophosphatase | 0.0775 | 1 | 1 |
| Leishmania major | 4-coumarate:coa ligase-like protein | 0.0029 | 0.0096 | 0.5 |
| Mycobacterium tuberculosis | Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) | 0.0269 | 0.3287 | 1 |
| Mycobacterium ulcerans | acyl-CoA synthetase | 0.0029 | 0.0096 | 0.0292 |
| Entamoeba histolytica | deoxyuridine 5-triphosphate nucleotidohydrolase, putative | 0.0269 | 0.3287 | 0.3222 |
| Wolbachia endosymbiont of Brugia malayi | dUTPase | 0.0775 | 1 | 1 |
| Treponema pallidum | deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) | 0.0775 | 1 | 0.5 |
| Onchocerca volvulus | 0.0029 | 0.0096 | 0.5 | |
| Chlamydia trachomatis | deoxyuridine 5'-triphosphate nucleotidohydrolase | 0.0775 | 1 | 1 |
| Trichomonas vaginalis | deoxyuridine 5'-triphosphate nucleotidohydrolase, putative | 0.0775 | 1 | 0.5 |
| Mycobacterium ulcerans | long-chain fatty-acid CoA ligase | 0.0029 | 0.0096 | 0.0292 |
| Mycobacterium ulcerans | hypothetical protein | 0.0029 | 0.0096 | 0.0292 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 8.4921 uM | PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] | ChEMBL. | No reference |
| Potency (functional) | = 11.2202 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.6891 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) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] | ChEMBL. | No reference |
| Potency (binding) | = 56.2341 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) | 100 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1548040
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.