Detailed information for compound 1449248
Basic information
Technical information
- TDR Targets ID: 1449248
- Name: N-(2-chloro-4-nitrophenyl)-2-[methyl-[(3-meth ylthiophen-2-yl)methyl]amino]acetamide
- MW: 353.824 | Formula: C15H16ClN3O3S
-
H donors: 1
H acceptors: 3
LogP: 3.2
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CN(Cc1sccc1C)CC(=O)Nc1ccc(cc1Cl)[N+](=O)[O-]
- InChi: 1S/C15H16ClN3O3S/c1-10-5-6-23-14(10)8-18(2)9-15(20)17-13-4-3-11(19(21)22)7-12(13)16/h3-7H,8-9H2,1-2H3,(H,17,20)
- InChiKey: WXRPZRRCMKHQOS-UHFFFAOYSA-N
Network
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Synonyms
- N-(2-chloro-4-nitro-phenyl)-2-[methyl-[(3-methyl-2-thienyl)methyl]amino]acetamide
- N-(2-chloro-4-nitrophenyl)-2-[methyl-[(3-methyl-2-thienyl)methyl]amino]acetamide
- N-(2-chloro-4-nitro-phenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethanamide
- T5514466
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | glycoprotein hormones, alpha polypeptide | Starlite/ChEMBL | No references |
| Homo sapiens | parathyroid hormone 1 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | muscleblind-like splicing regulator 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | muscleblind protein 1 | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Echinococcus multilocularis | muscleblind protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Schistosoma japonicum | ko:K04588 secretin receptor, putative | Get druggable targets OG5_139196 | All targets in OG5_139196 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Echinococcus granulosus | muscleblind protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
| Brugia malayi | Muscleblind-like protein | Get druggable targets OG5_132352 | All targets in OG5_132352 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
| Toxoplasma gondii | intraflagellar transport protein 172, putative | glycoprotein hormones, alpha polypeptide | 116 aa | 94 aa | 26.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.012 | 0.1077 | 0.1077 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0436 | 1 | 1 |
| Echinococcus multilocularis | muscleblind protein | 0.018 | 0.2773 | 0.0354 |
| Echinococcus multilocularis | muscleblind protein 1 | 0.018 | 0.2773 | 0.0354 |
| Brugia malayi | Muscleblind-like protein | 0.018 | 0.2773 | 0.2773 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0436 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.2773 | 0.2773 |
| Schistosoma mansoni | alkaline phosphatase | 0.0171 | 0.2508 | 0.2508 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0436 | 1 | 1 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0436 | 1 | 1 |
| Echinococcus granulosus | muscleblind protein | 0.018 | 0.2773 | 0.0354 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0436 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.012 | 0.1077 | 0.1077 |
| Loa Loa (eye worm) | hypothetical protein | 0.0436 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0089 | 0.0185 | 0.0185 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.012 | 0.1077 | 0.1077 |
| Loa Loa (eye worm) | hypothetical protein | 0.0436 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 0.1077 | 0.1077 |
| Schistosoma mansoni | alkaline phosphatase | 0.0171 | 0.2508 | 0.2508 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0436 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.018 | 0.2773 | 0.2773 |
| Loa Loa (eye worm) | carboxylesterase | 0.0436 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0436 | 1 | 1 |
| Brugia malayi | Carboxylesterase family protein | 0.0436 | 1 | 1 |
| Echinococcus granulosus | acetylcholinesterase | 0.0436 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 2.8184 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | 14.1254 uM | PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 25.1189 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 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
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 |
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: CHEMBL1584525
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.