Detailed information for compound 1312893
Basic information
Technical information
- TDR Targets ID: 1312893
- Name: 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydrois oindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-y l)methyl]propanamide
- MW: 380.397 | Formula: C20H20N4O4
-
H donors: 1
H acceptors: 5
LogP: 1.03
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)NCc1onc(n1)c1ccccc1
- InChi: 1S/C20H20N4O4/c25-16(10-11-24-19(26)14-8-4-5-9-15(14)20(24)27)21-12-17-22-18(23-28-17)13-6-2-1-3-7-13/h1-7,14-15H,8-12H2,(H,21,25)/t14-,15+
- InChiKey: UEJHPOLBQQSALG-GASCZTMLSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-[(3aR,7aS)-1,3-diketo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propionamide
- IBS-0016114
- ZINC05425485
- ZINC07702709
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K04588 secretin receptor, putative | Get druggable targets OG5_139196 | All targets in OG5_139196 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | sulfite reductase, putative | 0.0503 | 1 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0503 | 1 | 1 |
| Treponema pallidum | flavodoxin | 0.0193 | 0 | 0.5 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0503 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0193 | 0 | 0.5 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0503 | 1 | 1 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0503 | 1 | 1 |
| Brugia malayi | FAD binding domain containing protein | 0.0503 | 1 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0503 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0193 | 0 | 0.5 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0503 | 1 | 1 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.025 | 0.1841 | 0.5 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0503 | 1 | 1 |
| Trypanosoma cruzi | p450 reductase, putative | 0.0503 | 1 | 1 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0311 | 0.3805 | 0.3805 |
| Toxoplasma gondii | flavodoxin domain-containing protein | 0.025 | 0.1841 | 0.5 |
| Brugia malayi | FAD binding domain containing protein | 0.0311 | 0.3805 | 0.3805 |
| Mycobacterium ulcerans | formate dehydrogenase H FdhF | 0.0503 | 1 | 0.5 |
| Chlamydia trachomatis | sulfite reductase | 0.0311 | 0.3805 | 0.5 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0503 | 1 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0311 | 0.3805 | 0.2407 |
| Trypanosoma brucei | NADPH--cytochrome P450 reductase, putative | 0.0503 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0503 | 1 | 1 |
| Trichomonas vaginalis | NADPH fad oxidoreductase, putative | 0.0446 | 0.8159 | 0.8159 |
| Leishmania major | p450 reductase, putative | 0.0503 | 1 | 1 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0193 | 0 | 0.5 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0193 | 0 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0503 | 1 | 1 |
| Plasmodium falciparum | nitric oxide synthase, putative | 0.0503 | 1 | 1 |
| Leishmania major | cytochrome P450 reductase, putative | 0.0446 | 0.8159 | 0.8159 |
| Giardia lamblia | Hypothetical protein | 0.0446 | 0.8159 | 0.5 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0254 | 0.1964 | 0.0151 |
| Entamoeba histolytica | type A flavoprotein, putative | 0.0193 | 0 | 0.5 |
| Trypanosoma brucei | NADPH-cytochrome p450 reductase, putative | 0.0503 | 1 | 1 |
| Plasmodium vivax | flavodoxin domain containing protein | 0.0446 | 0.8159 | 0.8159 |
| Trypanosoma cruzi | NADPH-dependent FMN/FAD containing oxidoreductase, putative | 0.0503 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0503 | 1 | 1 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0446 | 0.8159 | 0.5 |
| Trypanosoma cruzi | cytochrome P450 reductase, putative | 0.0503 | 1 | 1 |
| Trypanosoma brucei | NADPH-dependent diflavin oxidoreductase 1 | 0.0503 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 0.8913 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 22.3872 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | 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: CHEMBL1470116
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.