Detailed information for compound 1068950
Basic information
Technical information
- TDR Targets ID: 1068950
- Name: (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-y l)methyl]-N-methyl-3-(1'-methyl-7-oxospiro[5, 8-dihydro-1,8-naphthyridine-6,4'-piperidine]- 3-yl)prop-2-enamide
- MW: 492.608 | Formula: C27H29FN4O2S
-
H donors: 1
H acceptors: 3
LogP: 3.61
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CCC2(CC1)Cc1cc(/C=C/C(=O)N(Cc3sc4c(c3C)cc(cc4)F)C)cnc1NC2=O
- InChi: 1S/C27H29FN4O2S/c1-17-21-13-20(28)5-6-22(21)35-23(17)16-32(3)24(33)7-4-18-12-19-14-27(8-10-31(2)11-9-27)26(34)30-25(19)29-15-18/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,34)/b7-4+
- InChiKey: PFDXMBZDTBHXJB-QPJJXVBHSA-N
Network
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Synonyms
- (E)-N-[(5-fluoro-3-methyl-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxo-spiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
- (E)-N-[(5-fluoro-3-methyl-2-benzothiophenyl)methyl]-N-methyl-3-(1'-methyl-7-oxo-3-spiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]yl)prop-2-enamide
- (E)-N-[(5-fluoro-3-methyl-benzothiophen-2-yl)methyl]-3-(7-keto-1'-methyl-spiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)-N-methyl-acrylamide
- (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(1'-methyl-7-oxo-spiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Staphylococcus aureus | Enoyl-[acyl-carrier-protein] reductase [NADPH] | 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 |
|---|---|---|---|---|
| Schistosoma mansoni | hypothetical protein | 0.0016 | 0.0027 | 0.0274 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.0764 | 0.2753 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0046 | 0.0632 | 0.6346 |
| Leishmania major | telomerase reverse transcriptase, putative | 0.0136 | 0.2503 | 1 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.0149 | 0.2776 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0223 | 0.4319 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0052 | 0.0764 | 0.2753 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0046 | 0.0632 | 0.2278 |
| Schistosoma mansoni | hypothetical protein | 0.0016 | 0.0027 | 0.0274 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0223 | 0.4319 | 1 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0016 | 0.0027 | 0.0098 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0223 | 0.4319 | 1 |
| Brugia malayi | Telomerase reverse transcriptase | 0.0362 | 0.7183 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0063 | 0.0996 | 0.359 |
| Trypanosoma cruzi | telomerase reverse transcriptase, putative | 0.0136 | 0.2503 | 1 |
| Echinococcus granulosus | GPCR family 2 | 0.0016 | 0.0027 | 0.0098 |
| Brugia malayi | RNA binding protein | 0.0063 | 0.0996 | 0.1387 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0016 | 0.0027 | 0.0098 |
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0223 | 0.4319 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0063 | 0.0996 | 1 |
| Trypanosoma cruzi | telomerase reverse transcriptase, putative | 0.0136 | 0.2503 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0036 | 0.0423 | 0.4246 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0052 | 0.0764 | 0.1064 |
| Chlamydia trachomatis | enoyl-acyl-carrier protein reductase | 0.0223 | 0.4319 | 1 |
| Echinococcus granulosus | muscleblind protein | 0.0149 | 0.2776 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0046 | 0.0632 | 0.088 |
| Brugia malayi | Muscleblind-like protein | 0.0149 | 0.2776 | 0.3864 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0063 | 0.0996 | 0.359 |
| Brugia malayi | TAR-binding protein | 0.0063 | 0.0996 | 0.1387 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0063 | 0.0996 | 0.359 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0016 | 0.0027 | 0.0098 |
| Trypanosoma brucei | telomerase reverse transcriptase | 0.0136 | 0.2503 | 1 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0016 | 0.0027 | 0.0098 |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0223 | 0.4319 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0046 | 0.0632 | 0.2278 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0046 | 0.0632 | 0.6346 |
| Plasmodium falciparum | telomerase reverse transcriptase | 0.0136 | 0.2503 | 0.5796 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0063 | 0.0996 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0063 | 0.0996 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0149 | 0.2776 | 1 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0016 | 0.0027 | 0.0038 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0046 | 0.0632 | 0.6346 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0016 | 0.0027 | 0.0038 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0016 | 0.0027 | 0.0098 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0063 | 0.0996 | 0.1387 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0063 | 0.0996 | 1 |
| Plasmodium vivax | telomerase reverse transcriptase, putative | 0.0136 | 0.2503 | 0.5796 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0027 | 0.0098 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0223 | 0.4319 | 1 |
| Giardia lamblia | Telomerase catalytic subunit | 0.0136 | 0.2503 | 0.5 |
| Trichomonas vaginalis | hypothetical protein | 0.0223 | 0.4319 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0063 | 0.0996 | 1 |
| Echinococcus multilocularis | muscleblind protein | 0.0149 | 0.2776 | 1 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0046 | 0.0632 | 0.2278 |
| Echinococcus granulosus | tar DNA binding protein | 0.0063 | 0.0996 | 0.359 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0016 | 0.0027 | 0.0098 |
| Loa Loa (eye worm) | hypothetical protein | 0.0149 | 0.2776 | 1 |
| Toxoplasma gondii | RNA-directed DNA polymerase | 0.0136 | 0.2503 | 0.5796 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0036 | 0.0423 | 0.0589 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0046 | 0.0632 | 0.2278 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.0423 | 0.1524 |
| Schistosoma mansoni | hypothetical protein | 0.0016 | 0.0027 | 0.0274 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0046 | 0.0632 | 0.2278 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0052 | 0.0764 | 0.1064 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0223 | 0.4319 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0063 | 0.0996 | 0.359 |
| Schistosoma mansoni | hypothetical protein | 0.0016 | 0.0027 | 0.0274 |
Activities
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: CHEMBL566666
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.