Detailed information for compound 1313679
Basic information
Technical information
- TDR Targets ID: 1313679
- Name: 4-methoxy-N-[1-[5-[2-(4-methoxyphenoxy)ethyls ulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]eth yl]benzamide
- MW: 468.569 | Formula: C24H28N4O4S
-
H donors: 1
H acceptors: 3
LogP: 3.83
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCn1c(SCCOc2ccc(cc2)OC)nnc1C(NC(=O)c1ccc(cc1)OC)C
- InChi: 1S/C24H28N4O4S/c1-5-14-28-22(17(2)25-23(29)18-6-8-19(30-3)9-7-18)26-27-24(28)33-16-15-32-21-12-10-20(31-4)11-13-21/h5-13,17H,1,14-16H2,2-4H3,(H,25,29)
- InChiKey: BOUSZPHIANJCJR-UHFFFAOYSA-N
Network
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Synonyms
- N-[1-[4-allyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxy-benzamide
- N-[1-[4-allyl-5-[2-(4-methoxyphenoxy)ethylthio]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
- N-[1-[4-allyl-5-[2-(4-methoxyphenoxy)ethylthio]-1,2,4-triazol-3-yl]ethyl]-4-methoxy-benzamide
- N-[1-(4-allyl-5-{[2-(4-methoxyphenoxy)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
- SMR000144825
- STK186734
- MLS000539009
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Rattus norvegicus | Inositol monophosphatase 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 |
|---|---|---|---|---|
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3378 | 0.2673 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.2951 | 0.4076 |
| Loa Loa (eye worm) | inositol-1 | 0.0045 | 0.3132 | 0.3255 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.724 | 1 |
| Leishmania major | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3132 | 0.5 |
| Brugia malayi | Inositol-1 | 0.0045 | 0.3132 | 0.2401 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3132 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.3132 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0191 | 0.0242 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3132 | 0.5 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.3132 | 0.5 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.3132 | 0.3972 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.724 | 1 |
| Echinococcus granulosus | inositol monophosphatase 1 | 0.0045 | 0.3132 | 0.4326 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0.2434 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.3132 | 0.5 |
| Toxoplasma gondii | inositol(myo)-1(or 4)-monophosphatase 2, putative | 0.0045 | 0.3132 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.3132 | 0.5 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7886 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4163 | 0.4395 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.0535 | 0.0739 |
| Mycobacterium tuberculosis | Inositol-1-monophosphatase SuhB | 0.004 | 0.2434 | 0.5 |
| Mycobacterium ulcerans | extragenic suppressor protein SuhB | 0.0045 | 0.3132 | 0.5 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.2951 | 0.4076 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3391 | 0.3541 |
| Echinococcus multilocularis | inositol monophosphatase 1 | 0.0045 | 0.3132 | 0.4326 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.3132 | 0.5 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.0535 | 0.0739 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.3132 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9228 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.3818 | 0.4014 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0535 | 0.0679 |
| Schistosoma mansoni | inositol monophosphatase | 0.0045 | 0.3132 | 0.3972 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1.2589 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) | 1.2589 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 6.5733 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) | 22.3872 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) | 35.4813 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) | 39.8107 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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 |
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: CHEMBL1468461
Bibliographic References
No literature references available for this target.
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