Detailed information for compound 257983
Basic information
Technical information
- Name: Unnamed compound
- MW: 381.253 | Formula: C18H18Cl2N2O3
-
H donors: 2
H acceptors: 2
LogP: 5.24
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)[C@@H](NC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C)C
- InChi: 1S/C18H18Cl2N2O3/c1-10-8-9-13(19)16(15(10)20)22-14-7-5-4-6-12(14)17(23)21-11(2)18(24)25-3/h4-9,11,22H,1-3H3,(H,21,23)/t11-/m0/s1
- InChiKey: AYKDMPODBQYOKS-NSHDSACASA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Ovis aries | Cyclooxygenase-1 | Starlite/ChEMBL | References |
| Homo sapiens | prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.012 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.012 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor subunit alpha 8 | 0.012 | 1 | 1 |
| Echinococcus multilocularis | acetylcholine receptor subunit beta 1 | 0.012 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | LGC-31 protein | 0.012 | 1 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0079 | 0.2668 | 0.2668 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.012 | 1 | 1 |
| Echinococcus granulosus | Cys loop ligand gated ion channel subunit | 0.012 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor a11 subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0079 | 0.2668 | 0.2668 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.012 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.012 | 1 | 1 |
| Echinococcus multilocularis | neuronal acetylcholine receptor subunit alpha 4 | 0.012 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor non-alpha subunit | 0.012 | 1 | 1 |
| Echinococcus granulosus | nAChR subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | ACC-1 protein | 0.012 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0065 | 0 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.012 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit alpha 8 | 0.012 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.012 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | acetylcholine receptor alpha subunit | 0.012 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0079 | 0.2668 | 0.2668 |
| Onchocerca volvulus | 0.012 | 1 | 1 | |
| Echinococcus granulosus | glycine receptor subunit beta | 0.012 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.012 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Echinococcus granulosus | neuronal acetylcholine receptor subunit alpha 4 | 0.012 | 1 | 1 |
| Brugia malayi | acetylcholine receptor, alpha-type subunit unc-38 precursor | 0.012 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.012 | 1 | 1 |
| Onchocerca volvulus | 0.012 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Echinococcus granulosus | acetylcholine receptor subunit beta 1 | 0.012 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta2-like) | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | acetylcholine receptor alpha subunit precursor, putative | 0.012 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.012 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor beta 1 subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor alpha subunit | 0.012 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0079 | 0.2668 | 0.2668 |
| Schistosoma mansoni | nAChR subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | acetylcholine receptor protein, alpha-like chain, putative | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Onchocerca volvulus | 0.0079 | 0.2668 | 0.2668 | |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.012 | 1 | 1 |
| Brugia malayi | nicotinic acetylcholine receptor alpha subunit, putative | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Brugia malayi | Peroxidasin | 0.0079 | 0.2668 | 0.2668 |
| Onchocerca volvulus | 0.0079 | 0.2668 | 0.2668 | |
| Brugia malayi | Animal haem peroxidase family protein | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Onchocerca volvulus | 0.012 | 1 | 1 | |
| Brugia malayi | Cation transporter family protein | 0.012 | 1 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0079 | 0.2668 | 0.2668 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit type | 0.012 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.012 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor beta 1 subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | ligand-Gated ion Channel family member | 0.012 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor a11 subunit | 0.012 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.012 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | nicotinic acetylcholine receptor beta-1 chain precursor | 0.012 | 1 | 1 |
| Echinococcus multilocularis | nAChR subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0079 | 0.2668 | 0.2668 |
| Onchocerca volvulus | 0.012 | 1 | 1 | |
| Onchocerca volvulus | Peroxidase homolog | 0.0079 | 0.2668 | 0.2668 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor alpha subunit | 0.012 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.012 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0079 | 0.2668 | 0.2668 |
| Echinococcus multilocularis | Cys loop ligand gated ion channel subunit | 0.012 | 1 | 1 |
| Brugia malayi | gamma-aminobutyric-acid receptor beta subunit precursor | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Schistosoma mansoni | nAChR subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-gated chloride channel alpha3A subunit | 0.012 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0079 | 0.2668 | 0.2668 |
| Schistosoma mansoni | peroxidasin | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0079 | 0.2668 | 0.2668 |
| Brugia malayi | Cation transporter family protein | 0.012 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.012 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor alpha subunit | 0.012 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.012 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0079 | 0.2668 | 0.2668 |
| Schistosoma mansoni | nAChR subunit | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | excitatory GABA receptor EXP-1A | 0.012 | 1 | 1 |
| Onchocerca volvulus | 0.0079 | 0.2668 | 0.2668 | |
| Schistosoma mansoni | nAChR subunit | 0.012 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.012 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | ACC-1 protein | 0.012 | 1 | 1 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0079 | 0.2668 | 0.2668 |
| Onchocerca volvulus | Putative nachr subunit | 0.012 | 1 | 1 |
| Brugia malayi | Hypothetical glycine receptor like protein T20B12.9 in chromosome III | 0.012 | 1 | 1 |
| Onchocerca volvulus | 0.012 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.012 | 1 | 1 |
| Onchocerca volvulus | 0.012 | 1 | 1 | |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.012 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.2668 | 0.2668 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0079 | 0.2668 | 0.2668 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.8 uM | Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay | ChEMBL. | 11844663 |
| IC50 (binding) | = 0.8 uM | Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay | ChEMBL. | 11844663 |
| IC50 (binding) | = 2.6 uM | Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay | ChEMBL. | 11844663 |
| IC50 (binding) | = 2.6 uM | Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay | ChEMBL. | 11844663 |
| Ratio (binding) | = 3.2 | Selectivity as ratio of IC50 against COX-1 to IC50 against COX-2 | ChEMBL. | 11844663 |
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: CHEMBL151322
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.