Detailed information for compound 828603
Basic information
Technical information
- TDR Targets ID: 828603
- Name: ethyl 1-[2-(5-methyl-4-oxopyridazino[5,4-b]in dol-3-yl)acetyl]piperidine-4-carboxylate
- MW: 396.44 | Formula: C21H24N4O4
-
H donors: 0
H acceptors: 3
LogP: 1.54
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)C1CCN(CC1)C(=O)Cn1ncc2c(c1=O)n(C)c1c2cccc1
- InChi: 1S/C21H24N4O4/c1-3-29-21(28)14-8-10-24(11-9-14)18(26)13-25-20(27)19-16(12-22-25)15-6-4-5-7-17(15)23(19)2/h4-7,12,14H,3,8-11,13H2,1-2H3
- InChiKey: ZQXVKHQMDZLOMX-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- ethyl 1-[2-(5-methyl-4-oxo-pyridazino[5,4-b]indol-3-yl)acetyl]piperidine-4-carboxylate
- 1-[2-(5-methyl-4-oxo-3-pyridazino[5,4-b]indolyl)-1-oxoethyl]-4-piperidinecarboxylic acid ethyl ester
- 1-[2-(4-keto-5-methyl-pyridazino[5,4-b]indol-3-yl)acetyl]isonipecotic acid ethyl ester
- ethyl 1-[2-(5-methyl-4-oxo-pyridazino[5,4-b]indol-3-yl)ethanoyl]piperidine-4-carboxylate
- C880-0005
- NCGC00114001-01
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | 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 |
|---|---|---|---|---|
| Leishmania major | cardiolipin synthetase, putative | 0.0102 | 0.023 | 0.0224 |
| Echinococcus multilocularis | tumor protein p63 | 0.0408 | 0.2008 | 0.605 |
| Echinococcus granulosus | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.0189 | 0.0569 |
| Mycobacterium tuberculosis | Probable conserved membrane protein | 0.0063 | 0.0006 | 1 |
| Onchocerca volvulus | 0.0613 | 0.3195 | 0.2963 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0533 | 0.2731 | 0.2691 |
| Chlamydia trachomatis | phospholipase D endonuclease family protein | 0.0102 | 0.023 | 1 |
| Entamoeba histolytica | phospholipase D, putative | 0.0634 | 0.332 | 1 |
| Echinococcus granulosus | phospholipase D | 0.056 | 0.289 | 0.8707 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.0477 | 0.0305 |
| Brugia malayi | Phospholipase D. Active site motif family protein | 0.012 | 0.0335 | 0.0155 |
| Plasmodium vivax | stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative | 0.1722 | 0.9634 | 1 |
| Loa Loa (eye worm) | acyl-CoA desaturase | 0.1722 | 0.9634 | 1 |
| Schistosoma mansoni | fatty acid desaturase | 0.0613 | 0.3195 | 0.9602 |
| Brugia malayi | hypothetical protein | 0.0102 | 0.023 | 0.0043 |
| Leishmania major | fatty-acid desaturase, putative | 0.1785 | 1 | 1 |
| Echinococcus granulosus | tumor protein p63 | 0.0408 | 0.2008 | 0.605 |
| Loa Loa (eye worm) | hypothetical protein | 0.0533 | 0.2731 | 0.2691 |
| Plasmodium falciparum | stearoyl-CoA desaturase | 0.1722 | 0.9634 | 1 |
| Trypanosoma cruzi | cardiolipin synthetase, putative | 0.0221 | 0.0924 | 0.0918 |
| Chlamydia trachomatis | phospholipase D superfamily protein | 0.0102 | 0.023 | 1 |
| Mycobacterium leprae | PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) | 0.0094 | 0.0189 | 1 |
| Echinococcus multilocularis | phospholipase d3 | 0.012 | 0.0335 | 0.1009 |
| Trypanosoma brucei | fatty acid desaturase, putative | 0.1785 | 1 | 1 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.0477 | 0.0305 |
| Trypanosoma brucei | cardiolipin synthetase | 0.0221 | 0.0924 | 0.071 |
| Schistosoma mansoni | phospholipase D | 0.0634 | 0.332 | 1 |
| Brugia malayi | Delta5 fatty acid desaturase | 0.0611 | 0.3184 | 0.3171 |
| Brugia malayi | acyl-CoA desaturase | 0.1722 | 0.9634 | 1 |
| Chlamydia trachomatis | phospholipase D endonuclease family protein | 0.0102 | 0.023 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0102 | 0.023 | 0.0043 |
| Loa Loa (eye worm) | hypothetical protein | 0.0413 | 0.2037 | 0.1956 |
| Trypanosoma brucei | cardiolipin synthetase, putative | 0.0221 | 0.0924 | 0.071 |
| Trypanosoma cruzi | cardiolipin synthetase, putative | 0.0221 | 0.0924 | 0.0918 |
| Chlamydia trachomatis | phospholipase D endonuclease family protein | 0.0102 | 0.023 | 1 |
| Plasmodium vivax | cardiolipin synthetase, putative | 0.0102 | 0.023 | 0.0043 |
| Echinococcus multilocularis | ATP dependent Clp protease proteolytic subunit | 0.0094 | 0.0189 | 0.0569 |
| Echinococcus granulosus | phospholipase D1 | 0.0634 | 0.332 | 1 |
| Schistosoma mansoni | CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase | 0.0102 | 0.023 | 0.0131 |
| Echinococcus granulosus | phospholipase d3 | 0.012 | 0.0335 | 0.1009 |
| Brugia malayi | Phospholipase d protein 1 | 0.0634 | 0.332 | 0.3315 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0189 | 1 |
| Onchocerca volvulus | 0.1783 | 0.9989 | 1 | |
| Echinococcus multilocularis | phospholipase D | 0.056 | 0.289 | 0.8707 |
| Loa Loa (eye worm) | hypothetical protein | 0.055 | 0.2829 | 0.2796 |
| Leishmania major | phosphatidylglycerophosphate synthase, putative | 0.012 | 0.0335 | 0.0329 |
| Mycobacterium ulcerans | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0189 | 1 |
| Brugia malayi | Phospholipase D. Active site motif family protein | 0.0221 | 0.0924 | 0.0778 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 0.0335 | 0.0155 |
| Plasmodium falciparum | mitochondrial cardiolipin synthase, putative | 0.0102 | 0.023 | 0.0043 |
| Loa Loa (eye worm) | hypothetical protein | 0.0611 | 0.3184 | 0.3171 |
| Entamoeba histolytica | phospholipase D, putative | 0.0634 | 0.332 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0413 | 0.2037 | 0.1956 |
| Trypanosoma cruzi | fatty acid desaturase, putative | 0.1724 | 0.9646 | 0.9645 |
| Wolbachia endosymbiont of Brugia malayi | cardiolipin synthase | 0.0102 | 0.023 | 1 |
| Loa Loa (eye worm) | phospholipase D | 0.012 | 0.0335 | 0.0155 |
| Onchocerca volvulus | 0.1783 | 0.9989 | 1 | |
| Loa Loa (eye worm) | FAT-3 protein | 0.0611 | 0.3184 | 0.3171 |
| Trypanosoma cruzi | fatty acid desaturase, putative | 0.1785 | 1 | 1 |
| Plasmodium vivax | phosphatidylglycerophosphate synthase, putative | 0.0102 | 0.023 | 0.0043 |
| Trypanosoma cruzi | fatty acid desaturase, putative | 0.1724 | 0.9646 | 0.9645 |
| Brugia malayi | Protein K4 | 0.0102 | 0.023 | 0.0043 |
| Toxoplasma gondii | phospholipase D active site domain-containing protein | 0.0221 | 0.0924 | 1 |
| Leishmania major | delta-5 fatty acid desaturase | 0.0611 | 0.3184 | 0.3179 |
| Chlamydia trachomatis | phospholipase D endonuclease family protein | 0.0102 | 0.023 | 1 |
| Plasmodium falciparum | phosphatidylglycerophosphate synthase | 0.0102 | 0.023 | 0.0043 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.0477 | 0.0305 |
| Echinococcus multilocularis | phospholipase D1 | 0.0634 | 0.332 | 1 |
| Chlamydia trachomatis | phospholipase D superfamily protein | 0.0102 | 0.023 | 1 |
| Treponema pallidum | ATP-dependent Clp protease proteolytic subunit | 0.0094 | 0.0189 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.1 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.4668 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | 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: CHEMBL1356232
- 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.