Detailed information for compound 1407176
Basic information
Technical information
- TDR Targets ID: 1407176
- Name: 6-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4 -triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxa zin-3-one
- MW: 462.544 | Formula: C23H18N4O3S2
-
H donors: 1
H acceptors: 4
LogP: 3.97
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1COc2c(N1)cc(cc2)C(=O)CSc1nnc(n1c1ccccc1)Cc1cccs1
- InChi: 1S/C23H18N4O3S2/c28-19(15-8-9-20-18(11-15)24-22(29)13-30-20)14-32-23-26-25-21(12-17-7-4-10-31-17)27(23)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,24,29)
- InChiKey: VUDAGXHYIKEAJT-UHFFFAOYSA-N
Network
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Synonyms
- 6-[2-[[4-phenyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
- 6-[1-oxo-2-[[4-phenyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]thio]ethyl]-4H-1,4-benzoxazin-3-one
- 6-[2-[[4-phenyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]thio]acetyl]-4H-1,4-benzoxazin-3-one
- 6-[2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoyl]-4H-1,4-benzoxazin-3-one
- MLS000081823
- SMR000063559
- MLS000863424
- T5248010
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
| Homo sapiens | mitogen-activated protein kinase 1 | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxysteroid (17-beta) dehydrogenase 10 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | ubiquitin specific peptidase 2 | Starlite/ChEMBL | No references |
| Equus caballus | Ferritin light chain | 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 |
|---|---|---|---|---|
| Brugia malayi | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0069 | 0.9358 | 1 |
| Echinococcus granulosus | Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 0.5456 | 0.5456 |
| Mycobacterium tuberculosis | Probable short-chain type dehydrogenase/reductase | 0.0069 | 0.9358 | 0.9358 |
| Schistosoma mansoni | 3-hydroxyacyl-CoA dehydrogenase | 0.0069 | 0.9358 | 0.9358 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0062 | 0.8131 | 0.9324 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.5447 | 0.67 |
| Loa Loa (eye worm) | hypothetical protein | 0.0045 | 0.5456 | 0.562 |
| Echinococcus multilocularis | ubiquitin specific protease 41 | 0.0045 | 0.5456 | 0.5456 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.5456 | 0.0032 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.5447 | 0.5447 |
| Trypanosoma brucei | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.5456 | 0.0032 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0065 | 0.8619 | 1 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0062 | 0.8131 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.792 | 0.9032 |
| Brugia malayi | MAP kinase sur-1 | 0.0062 | 0.8131 | 0.8458 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0062 | 0.8131 | 0.5894 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.8131 | 1 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 0.5456 | 0.671 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0062 | 0.8131 | 0.8131 |
| Echinococcus granulosus | ubiquitin specific protease 41 | 0.0045 | 0.5456 | 0.5456 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.5447 | 0.5447 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.8131 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0041 | 0.49 | 0.49 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0062 | 0.8131 | 0.5894 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.8131 | 1 |
| Trichomonas vaginalis | Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase | 0.0045 | 0.5456 | 0.671 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0062 | 0.8131 | 1 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.5447 | 0.5447 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.9358 | 0.9358 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.1396 | 0.1396 |
| Echinococcus multilocularis | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.9358 | 0.9358 |
| Echinococcus granulosus | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 0.5456 | 0.5456 |
| Trypanosoma brucei | protein kinase, putative | 0.0062 | 0.8131 | 1 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0062 | 0.8131 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0062 | 0.8131 | 1 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0019 | 0.1396 | 0.1396 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.792 | 0.8193 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.1396 | 0.1396 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.1396 | 0.1396 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.5447 | 0.67 |
| Mycobacterium ulcerans | short-chain type dehydrogenase/reductase | 0.0069 | 0.9358 | 0.9358 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.1396 | 0.1396 |
| Echinococcus granulosus | GPCR family 2 | 0.0019 | 0.1396 | 0.1396 |
| Echinococcus multilocularis | ubiquitin carboxyl terminal hydrolase 8 | 0.0045 | 0.5456 | 0.5456 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.1396 | 0.1396 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.8131 | 1 |
| Echinococcus granulosus | 3 hydroxyacyl coenzyme A dehydrogenase type 2 | 0.0069 | 0.9358 | 0.9358 |
| Leishmania major | ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative | 0.0045 | 0.5456 | 0.0019 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0062 | 0.8131 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0019 | 0.1396 | 0.1396 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.4706 | 0.4706 |
| Brugia malayi | Ubiquitin carboxyl-terminal hydrolase family protein | 0.0045 | 0.5456 | 0.5099 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0062 | 0.8131 | 0.8131 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.49 | 0.4851 |
| Entamoeba histolytica | ubiquitin carboxyl-terminal hydrolase domain containing protein | 0.0045 | 0.5456 | 1 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.4706 | 1 |
| Schistosoma mansoni | ubiquitin-specific peptidase 8 (C19 family) | 0.0045 | 0.5456 | 0.5456 |
| Echinococcus multilocularis | Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 | 0.0045 | 0.5456 | 0.5456 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0062 | 0.8131 | 0.8131 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0019 | 0.1396 | 0.1396 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.792 | 0.9032 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.5447 | 0.5088 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.5447 | 1 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.5447 | 0.5609 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0062 | 0.8131 | 0.5894 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0062 | 0.8131 | 0.8131 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.5447 | 0.5447 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0062 | 0.8131 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.49 | 0.4401 |
| Leishmania major | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0069 | 0.9358 | 0.859 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0045 | 0.5456 | 0.671 |
| Trypanosoma cruzi | ubiquitin carboxyl-terminal hydrolase, putative | 0.0045 | 0.5456 | 0.0032 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.792 | 0.8193 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0062 | 0.8131 | 0.8131 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0019 | 0.1396 | 0.1396 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.5447 | 0.67 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.5447 | 0.5447 |
| Schistosoma mansoni | ubiquitin-specific peptidase 2 (C19 family) | 0.0045 | 0.5456 | 0.5456 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.0631 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 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) | = 7.9433 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 15.8489 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) | 21.1923 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 23.1093 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) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) | 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 (binding) | = 39.8107 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) | 79.4328 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
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1565777
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.