Detailed information for compound 718220
Basic information
Technical information
- TDR Targets ID: 718220
- Name: 2-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-o xoethyl]indol-3-yl]-N,N-diethyl-2-oxoacetamid e
- MW: 435.472 | Formula: C24H25N3O5
-
H donors: 1
H acceptors: 3
LogP: 2.83
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: CCN(C(=O)C(=O)c1cn(c2c1cccc2)CC(=O)NCc1ccc2c(c1)OCO2)CC
- InChi: 1S/C24H25N3O5/c1-3-26(4-2)24(30)23(29)18-13-27(19-8-6-5-7-17(18)19)14-22(28)25-12-16-9-10-20-21(11-16)32-15-31-20/h5-11,13H,3-4,12,14-15H2,1-2H3,(H,25,28)
- InChiKey: LWOJZINTWOYBNK-UHFFFAOYSA-N
Network
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Synonyms
- 2-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]indol-3-yl]-N,N-diethyl-2-oxo-acetamide
- 2-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-3-indolyl]-N,N-diethyl-2-oxoacetamide
- 2-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-keto-ethyl]indol-3-yl]-N,N-diethyl-2-keto-acetamide
- 2-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]indol-3-yl]-N,N-diethyl-2-oxo-ethanamide
- 2-(1-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-1H-indol-3-yl)-N,N-diethyl-2-oxoacetamide
- MLS000672381
- SMR000295988
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 | GNAS complex locus | Starlite/ChEMBL | No references |
| Trypanosoma brucei | methionyl-tRNA synthetase, putative | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | methionyl-tRNA synthetase | 0.0066 | 0.8556 | 1 |
| Plasmodium falciparum | methionine--tRNA ligase | 0.0066 | 0.8556 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.623 | 0.7282 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.623 | 0.623 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.623 | 0.623 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Onchocerca volvulus | 0.0041 | 0.3273 | 0.5 | |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Trypanosoma brucei | methionyl-tRNA synthetase, putative | 0.0066 | 0.8556 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.623 | 0.623 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 1 | 1 |
| Trichomonas vaginalis | methionine-tRNA synthetase, putative | 0.0066 | 0.8556 | 0.5 |
| Treponema pallidum | leucyl-tRNA synthetase | 0.0025 | 0 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.623 | 0.623 |
| Giardia lamblia | Methionyl-tRNA synthetase | 0.0066 | 0.8556 | 1 |
| Chlamydia trachomatis | leucine--tRNA ligase | 0.0025 | 0 | 0.5 |
| Leishmania major | methionyl-tRNA synthetase, putative | 0.0066 | 0.8556 | 0.8556 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 1 | 1 |
| Chlamydia trachomatis | methionine--tRNA ligase | 0.0025 | 0 | 0.5 |
| Loa Loa (eye worm) | tyrosyl-tRNA synthetase | 0.0041 | 0.3273 | 0.3826 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.623 | 0.623 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.623 | 0.7282 |
| Mycobacterium ulcerans | methionyl-tRNA synthetase | 0.0066 | 0.8556 | 0.8556 |
| Toxoplasma gondii | methionyl-tRNA synthetase | 0.0066 | 0.8556 | 0.8556 |
| Wolbachia endosymbiont of Brugia malayi | methionyl-tRNA synthetase | 0.0066 | 0.8556 | 1 |
| Mycobacterium leprae | Probable methionyl-tRNA synthase MetS | 0.0066 | 0.8556 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.623 | 0.623 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.623 | 0.623 |
| Plasmodium vivax | methionine--tRNA ligase, putative | 0.0066 | 0.8556 | 1 |
| Treponema pallidum | methionyl-tRNA synthetase | 0.0025 | 0 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Schistosoma mansoni | methionine-tRNA synthetase | 0.0066 | 0.8556 | 0.8556 |
| Echinococcus granulosus | methionine tRNA synthetase | 0.0066 | 0.8556 | 0.8556 |
| Trypanosoma cruzi | methionyl-tRNA synthetase, putative | 0.0066 | 0.8556 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 1 | 1 |
| Echinococcus multilocularis | methionine tRNA synthetase | 0.0066 | 0.8556 | 0.8556 |
| Entamoeba histolytica | methionyl-tRNA synthetase, putative | 0.0025 | 0 | 0.5 |
| Brugia malayi | methionyl-tRNA synthetase | 0.0066 | 0.8556 | 1 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | 4.834 uM | PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| IC50 (functional) | 14.409 uM | PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 3.1623 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 |
| 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) | = 19.9526 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) | = 22.3872 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (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: CHEMBL1354089
- Search by Saint Jude
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.