Detailed information for compound 1367921
Basic information
Technical information
- TDR Targets ID: 1367921
- Name: 5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-ca rboxylic acid
- MW: 211.215 | Formula: C10H13NO4
-
H donors: 2
H acceptors: 3
LogP: 1.55
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)O)C
- InChi: 1S/C10H13NO4/c1-4-15-10(14)8-5(2)7(9(12)13)6(3)11-8/h11H,4H2,1-3H3,(H,12,13)
- InChiKey: VZZQCXPDRSMKPM-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 5-carbethoxy-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
- 5408-10-6
- 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid 2-ethyl ester
- NSC26648
- Oprea1_059064
- 2-Ethoxycarbonyl-3,5-dimethyl-1H-pyrrole-3-carboxylic acid
- AIDS-028435
- A1132/0052912
- BAS 00379475
- MLS000068563
- SMR000122951
- AIDS028435
- 2,4-Dimethyl-5-ethoxycarbonylpyrrol-3-carboxylic acid
- EU-0033264
- Oprea1_869151
- BIM-0026923.P001
- CBMicro_027013
- 5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
- 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl ester
- NSC10764
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Inositol monophosphatase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | 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 | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0413 | 1 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0125 | 0.5 |
| Brugia malayi | Hypothetical tyrosinase-like protein F21C3.2 in chromosome I | 0.0413 | 1 | 1 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0413 | 1 | 1 |
| Onchocerca volvulus | 0.0413 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0413 | 1 | 1 |
| Brugia malayi | Common central domain of tyrosinase family protein | 0.0413 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0413 | 1 | 1 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0413 | 1 | 1 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.0894 | 1 |
| Mycobacterium leprae | possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). | 0.004 | 0 | 0.5 |
| Loa Loa (eye worm) | tyrosinase 1 | 0.0413 | 1 | 1 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.0894 | 1 |
| Trypanosoma brucei | inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0125 | 0.5 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.0894 | 1 |
| Onchocerca volvulus | 0.0413 | 1 | 0.5 | |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0125 | 0.5 |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.0894 | 1 |
| Onchocerca volvulus | 0.0413 | 1 | 0.5 | |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0894 | 1 |
| Schistosoma mansoni | tyrosinase precursor | 0.0413 | 1 | 1 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.0894 | 1 |
| Trypanosoma cruzi | myo-inositol-1(or 4)-monophosphatase 1, putative | 0.0045 | 0.0125 | 0.5 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0413 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | fructose-1,6-bisphosphatase | 0.0045 | 0.0125 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0894 | 1 |
| Entamoeba histolytica | myo-inositol monophosphatase, putative | 0.0045 | 0.0125 | 0.5 |
| Trichomonas vaginalis | myo inositol monophosphatase, putative | 0.0045 | 0.0125 | 0.5 |
| Onchocerca volvulus | 0.0413 | 1 | 0.5 | |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0894 | 0.0779 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0413 | 1 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.0894 | 1 |
| Trichomonas vaginalis | inositol monophosphatase, putative | 0.0045 | 0.0125 | 0.5 |
| Schistosoma mansoni | tyrosinase precursor | 0.0413 | 1 | 1 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.0894 | 0.0779 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 1 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) | = 17.7828 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) | = 100 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | 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: CHEMBL1490912
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.