Detailed information for compound 64337
Basic information
Technical information
- TDR Targets ID: 64337
- Name: (E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-me thylindol-2-yl)methyl]prop-2-enamide
- MW: 320.388 | Formula: C19H20N4O
-
H donors: 1
H acceptors: 2
LogP: 2
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Nc1ccc(cn1)/C=C/C(=O)N(Cc1cc2c(n1C)cccc2)C
- InChi: 1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
- InChiKey: AKFPMLBVLWZSQX-CSKARUKUSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide
- (E)-3-(6-amino-3-pyridyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
- (E)-3-(6-amino-3-pyridyl)-N-methyl-N-[(1-methyl-2-indolyl)methyl]-2-propenamide
- (E)-3-(6-azanylpyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
- (E)-3-(6-amino-3-pyridyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]acrylamide
- 3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
- 3-(6-amino-3-pyridyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
- (E)-3-(6-amino-3-pyridyl)-N-methyl-N-[(1-methyl-2-indolyl)methyl]prop-2-enamide
- 3-(6-amino-3-pyridyl)-N-methyl-N-[(1-methyl-2-indolyl)methyl]prop-2-enamide
- 3-(6-amino-3-pyridyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]acrylamide
- aminopyridine deriv. 9
- AYM
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 | 0.0147 | 0.4413 | 1 | |
| Echinococcus granulosus | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Brugia malayi | protein-tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase ABL1 | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0223 | 1 | 0.5 |
| Echinococcus multilocularis | tyrosine protein kinase Fgr | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | SRC-1 | 0.0147 | 0.4413 | 1 |
| Brugia malayi | SRC-1 | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0223 | 1 | 0.5 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase shark | 0.0147 | 0.4413 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase ABL1 | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.0147 | 0.4413 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine kinase|tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase shark | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Lyn | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.0147 | 0.4413 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src64B | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.0147 | 0.4413 | 1 |
| Brugia malayi | hypothetical protein | 0.0147 | 0.4413 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Trichomonas vaginalis | hypothetical protein | 0.0223 | 1 | 0.5 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0223 | 1 | 0.5 |
| Echinococcus multilocularis | tyrosine protein kinase lyn tyrosine protein kinase blk | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Abl | 0.0147 | 0.4413 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fps85D | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | c src tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Onchocerca volvulus | 0.0147 | 0.4413 | 1 | |
| Loa Loa (eye worm) | TK/ABL protein kinase | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0147 | 0.4413 | 1 |
| Onchocerca volvulus | 0.0147 | 0.4413 | 1 | |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0223 | 1 | 0.5 |
| Brugia malayi | SH2 domain containing protein | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Btk29A | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0223 | 1 | 0.5 |
| Echinococcus granulosus | tyrosine protein kinase Blk | 0.0147 | 0.4413 | 1 |
| Onchocerca volvulus | 0.0147 | 0.4413 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase Blk | 0.0147 | 0.4413 | 1 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0223 | 1 | 0.5 |
| Echinococcus granulosus | tyrosine protein kinase Fps85D | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Srms | 0.0147 | 0.4413 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Schistosoma mansoni | proto-oncogene tyrosine-protein kinase src | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK protein kinase | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | proto oncogene tyrosine protein kinase LCK | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | c src tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Onchocerca volvulus | 0.0147 | 0.4413 | 1 | |
| Brugia malayi | SH2 domain containing protein | 0.0147 | 0.4413 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | 3'partial|tyrosine protein kinase Fgr | 0.0147 | 0.4413 | 1 |
| Onchocerca volvulus | 0.0147 | 0.4413 | 1 | |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Srms | 0.0147 | 0.4413 | 1 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.0147 | 0.4413 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src64B | 0.0147 | 0.4413 | 1 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0223 | 1 | 0.5 |
| Echinococcus multilocularis | tyrosine kinase | 0.0147 | 0.4413 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0147 | 0.4413 | 1 |
| Echinococcus granulosus | proto oncogene tyrosine protein kinase LCK | 0.0147 | 0.4413 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (ADMET) | > 6 uM | Toxicity to HFF | ChEMBL. | 20698542 |
| IC50 (functional) | = 512 ug ml-1 | Cytotoxicity against human A549 lung cells | ChEMBL. | 12699381 |
| IC50 (functional) | = 512 ug ml-1 | Cytotoxicity against human A549 lung cells | ChEMBL. | 12699381 |
| IC50 (binding) | = 2.4 uM | Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus | ChEMBL. | 12699381 |
| IC50 (binding) | = 2.4 uM | Concentration of the compound required for the 50% inhibition of enoyl-ACP reductase from S. aureus was determined. | ChEMBL. | 12109908 |
| IC50 (binding) | = 2.4 uM | Inhibitory activity against Enoyl-ACP reductase FabI in Staphylococcus aureus | ChEMBL. | 12699381 |
| IC50 (binding) | = 2.4 uM | Concentration of the compound required for the 50% inhibition of enoyl-ACP reductase from S. aureus was determined. | ChEMBL. | 12109908 |
| IC50 (binding) | = 4.2 uM | Inhibitory activity against Enoyl-ACP reductase FabI in Haemophilus influenzae | ChEMBL. | 12699381 |
| IC50 (binding) | = 4.2 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 |
| IC50 (functional) | > 100 uM | Inhibitory activity against human FASI enzyme | ChEMBL. | 12699381 |
| IC50 (functional) | = 630 uM | Inhibitory activity of the compound in liposome lysis asasy | ChEMBL. | 12699381 |
| MIC (functional) | = 0.5 ug ml-1 | Minimum concentration of the compound required for inhibition of S. aureus was determined. | ChEMBL. | 12109908 |
| MIC (functional) | = 4 ug ml-1 | Minimum concentration of the compound required for inhibition of M. catarrhalis was determined. | ChEMBL. | 12109908 |
| MIC (functional) | = 8 ug ml-1 | Minimum concentration of the compound required for inhibition of E. coli AcrAB was determined. | ChEMBL. | 12109908 |
| MIC (functional) | = 8 ug ml-1 | Minimum concentration of the compound required for inhibition of E. coli AcrAB 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 |
| MIC50 (functional) | = 0.5 ug ml-1 | Antibacterial activity against Staphylococcus aureus WCUH29 | ChEMBL. | 12699381 |
| MIC50 (functional) | > 64 ug ml-1 | Antibacterial activity against Haemophilus influenzae Q1 | ChEMBL. | 12699381 |
| MIC50 (functional) | > 6 uM | Antiparasitic activity against Toxoplasma gondii infected in HFF after 24 hrs by [3H]uracil incorporation assay | ChEMBL. | 20698542 |
| MIC90 (functional) | > 6 uM | Antiparasitic activity against Toxoplasma gondii infected in HFF after 24 hrs by [3H]uracil incorporation assay | ChEMBL. | 20698542 |
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: CHEMBL297053
- DrugBank: DB01865
- PubChem: 5287720
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.