Detailed information for compound 1319487
Basic information
Technical information
- TDR Targets ID: 1319487
- Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5 -yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
- MW: 384.386 | Formula: C19H20N4O5
-
H donors: 2
H acceptors: 4
LogP: 1.3
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(CCc1c[nH]c2c1cccc2)OCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
- InChi: 1S/C19H20N4O5/c1-22-17(20)16(18(26)23(2)19(22)27)14(24)10-28-15(25)8-7-11-9-21-13-6-4-3-5-12(11)13/h3-6,9,21H,7-8,10,20H2,1-2H3
- InChiKey: BRJHSIFYOUFIAJ-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- [2-(4-amino-1,3-dimethyl-2,6-dioxo-pyrimidin-5-yl)-2-oxo-ethyl] 3-(1H-indol-3-yl)propanoate
- 3-(1H-indol-3-yl)propanoic acid [2-(4-amino-1,3-dimethyl-2,6-dioxo-5-pyrimidinyl)-2-oxoethyl] ester
- 3-(1H-indol-3-yl)propionic acid [2-(4-amino-2,6-diketo-1,3-dimethyl-pyrimidin-5-yl)-2-keto-ethyl] ester
- SMR000154674
- T5289949
- ZINC03390115
- MLS000568606
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Streptococcus pyogenes serotype M1 | Streptokinase A | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed), eta | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | transcription factor btf3 | 0.0042 | 0.6149 | 0.6149 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 0.6149 | 0.6149 |
| Trypanosoma cruzi | transcription factor btf3, putative | 0.0042 | 0.6149 | 0.6149 |
| Leishmania major | DNA polymerase eta, putative | 0.0038 | 0.4775 | 0.4775 |
| Echinococcus multilocularis | transcription factor btf3 | 0.0042 | 0.6149 | 0.6149 |
| Mycobacterium tuberculosis | Conserved hypothetical protein | 0.0023 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0042 | 0.6149 | 1 |
| Echinococcus multilocularis | dna polymerase eta | 0.0054 | 1 | 1 |
| Brugia malayi | beta-NAC-like protein | 0.0042 | 0.6149 | 0.6149 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 0.6149 | 1 |
| Mycobacterium tuberculosis | Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | dna polymerase eta | 0.0054 | 1 | 1 |
| Entamoeba histolytica | transcription factor BTF3, putative | 0.0042 | 0.6149 | 1 |
| Giardia lamblia | DINP protein human, muc B family | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | transcription factor btf3 | 0.0042 | 0.6149 | 0.6149 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0038 | 0.4775 | 0.4775 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Toxoplasma gondii | NAC domain-containing protein | 0.0042 | 0.6149 | 1 |
| Plasmodium falciparum | basic transcription factor 3b, putative | 0.0042 | 0.6149 | 0.5 |
| Plasmodium vivax | basic transcription factor 3b, putative | 0.0042 | 0.6149 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 0.6149 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0042 | 0.6149 | 1 |
| Schistosoma mansoni | DNA polymerase eta | 0.0054 | 1 | 1 |
| Mycobacterium ulcerans | DNA polymerase IV | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | ICD-1 protein | 0.0042 | 0.6149 | 0.6149 |
| Trypanosoma brucei | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Leishmania major | DNA polymerase eta, putative | 0.0054 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0054 | 1 | 1 |
| Trypanosoma brucei | transcription factor BTF3, putative | 0.0042 | 0.6149 | 0.6149 |
| Leishmania major | basic transcription factor 3a, putative | 0.0042 | 0.6149 | 0.6149 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | = 9.677 um | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)] | ChEMBL. | No reference |
| EC50 (functional) | > 150 um | PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)] | ChEMBL. | No reference |
| Potency (functional) | 14.1254 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 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 |
| Potency (functional) | 112.2018 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: CHEMBL1433219
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.