Detailed information for compound 181705
Basic information
Technical information
- TDR Targets ID: 181705
- Name: (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1- methylindol-2-yl)methyl]prop-2-enamide
- MW: 321.376 | Formula: C18H19N5O
-
H donors: 1
H acceptors: 3
LogP: 1.35
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Nc1ncc(cn1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C
- InChi: 1S/C18H19N5O/c1-22(17(24)8-7-13-10-20-18(19)21-11-13)12-15-9-14-5-3-4-6-16(14)23(15)2/h3-11H,12H2,1-2H3,(H2,19,20,21)/b8-7+
- InChiKey: VKFDLGMJTNQANO-BQYQJAHWSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (E)-3-(2-amino-5-pyrimidinyl)-N-methyl-N-[(1-methyl-2-indolyl)methyl]-2-propenamide
- (E)-3-(2-azanylpyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
- (E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]acrylamide
- (E)-3-(2-amino-5-pyrimidinyl)-N-methyl-N-[(1-methyl-2-indolyl)methyl]prop-2-enamide
- aminopyrimidine deriv. 10
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Staphylococcus aureus subsp. aureus MRSA252 | Enoyl-[acyl-carrier-protein] reductase | Starlite/ChEMBL | 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 |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0015 | 0 | 0.5 | |
| Echinococcus multilocularis | 3 oxoacyl acyl carrier protein reductase | 0.0015 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0 | 0.5 |
| Leishmania major | 3-oxoacyl-ACP reductase, putative | 0.0015 | 0 | 0.5 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0223 | 1 | 1 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0223 | 1 | 1 |
| Echinococcus granulosus | 3 oxoacyl acyl carrier protein reductase | 0.0015 | 0 | 0.5 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0223 | 1 | 1 |
| Loa Loa (eye worm) | retinol dehydrogenase 12 | 0.0015 | 0 | 0.5 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0223 | 1 | 1 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0015 | 0 | 0.5 |
| Entamoeba histolytica | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0015 | 0 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0015 | 0 | 0.5 |
| Trypanosoma brucei | oxidoreductase-like protein | 0.0015 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0223 | 1 | 1 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0015 | 0 | 0.5 |
| Trypanosoma cruzi | oxidoreductase-like protein, putative | 0.0015 | 0 | 0.5 |
| Trichomonas vaginalis | hypothetical protein | 0.0223 | 1 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0015 | 0 | 0.5 |
| Schistosoma mansoni | dihydropteridine reductase | 0.0015 | 0 | 0.5 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0223 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0015 | 0 | 0.5 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0015 | 0 | 0.5 |
| Leishmania major | oxidoreductase-like protein | 0.0015 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0015 | 0 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0015 | 0 | 0.5 |
| Schistosoma mansoni | 3-oxoacyl-[ACP] reductase | 0.0015 | 0 | 0.5 |
| Trypanosoma brucei | beta-ketoacyl-ACP reductase | 0.0015 | 0 | 0.5 |
| Leishmania major | pteridine reductase 1 | 0.0015 | 0 | 0.5 |
| Onchocerca volvulus | 0.0015 | 0 | 0.5 | |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0223 | 1 | 1 |
| Trypanosoma brucei | pteridine reductase 1 | 0.0015 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 2.2 uM | Concentration of the compound required for the 50% inhibition of enoyl-ACP reductase from S. aureus was determined. | ChEMBL. | 12109908 |
| IC50 (binding) | = 2.2 uM | Concentration of the compound required for the 50% inhibition of enoyl-ACP reductase from S. aureus was determined. | ChEMBL. | 12109908 |
| IC50 (binding) | = 4.3 uM | Concentration of the compound required for the 50% inhibition of enoyl-ACP reductase from H. influenzae was determined. | ChEMBL. | 12109908 |
| IC50 (binding) | > 30 uM | Inhibition of Enoyl-ACP reductase from S. pneumoniae | ChEMBL. | 12109908 |
| IC50 (binding) | > 30 uM | Inhibition of Enoyl-ACP reductase from S. pneumoniae | ChEMBL. | 12109908 |
| MIC (functional) | = 2 ug ml-1 | Minimum concentration of the compound required for inhibition of S. aureus was determined. | ChEMBL. | 12109908 |
| MIC (functional) | > 64 ug ml-1 | Minimum concentration of the compound required for inhibition of H. influenzae was determined. | ChEMBL. | 12109908 |
| MIC (functional) | > 64 ug ml-1 | Minimum concentration of the compound required for inhibition of E. faecalis was determined. | ChEMBL. | 12109908 |
| MIC (functional) | > 64 ug ml-1 | Minimum concentration of the compound required for inhibition of S. pneumoniae was determined. | ChEMBL. | 12109908 |
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: CHEMBL111031
- PubChem: 6539888
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.