Detailed information for compound 21992

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.777 | Formula: C18H16ClNO4
  • H donors: 0 H acceptors: 2 LogP: 4.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(c1nc(oc1c1ccco1)c1ccc(cc1)Cl)C
  • InChi: 1S/C18H16ClNO4/c1-3-22-18(21)11(2)15-16(14-5-4-10-23-14)24-17(20-15)12-6-8-13(19)9-7-12/h4-11H,3H2,1-2H3
  • InChiKey: URBORXWEXSKUNB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Cation transporter family protein 0.0826 0.1904 0.1768
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.1286 0.3267 0.2811
Echinococcus multilocularis nAChR subunit 0.0429 0.0731 0.1366
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0703 0.1542 0.1265
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.199 0.5348 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0826 0.1904 0.1355
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.199 0.5348 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.1847 0.4926 0.921
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0826 0.1904 0.356
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0826 0.1904 0.1768
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0397 0.0634 0.1186
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.199 0.5348 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0826 0.1904 0.356
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0826 0.1904 0.1355
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0826 0.1904 0.356
Trypanosoma cruzi acetyl-CoA carboxylase 0.0296 0.0337 0.063
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0826 0.1904 0.1768
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0397 0.0634 0.1186
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1286 0.3267 0.4531
Loa Loa (eye worm) hypothetical protein 0.2823 0.7814 0.7666
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0826 0.1904 0.1768
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.1286 0.3267 0.6108
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.199 0.5348 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0826 0.1904 0.1768
Echinococcus multilocularis nAChR subunit 0.0826 0.1904 0.356
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0826 0.1904 0.356
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0826 0.1904 0.356
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0478 0.0876 0.1638
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0429 0.0731 0.1366
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Onchocerca volvulus Putative nachr subunit 0.0826 0.1904 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0826 0.1904 0.1768
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.0397 0.0634 0.1186
Schistosoma mansoni acetyl-CoA carboxylase 0.0478 0.0876 0.1638
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0429 0.0731 0.0134
Echinococcus granulosus nAChR subunit 0.0826 0.1904 0.356
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0826 0.1904 0.1768
Schistosoma mansoni nAChR subunit 0.0826 0.1904 0.356
Brugia malayi Cation transporter family protein 0.0826 0.1904 0.1768
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0826 0.1904 0.1355
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Echinococcus granulosus glycine receptor subunit beta 0.0826 0.1904 0.356
Loa Loa (eye worm) ACC-1 protein 0.0826 0.1904 0.1355
Plasmodium vivax tryptophan-rich antigen (Pv-fam-a) 0.1827 0.4867 0.9012
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0632 0.1331 0.2489
Schistosoma mansoni nAChR subunit 0.0826 0.1904 0.356
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0826 0.1904 0.1768
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.199 0.5348 1
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Schistosoma mansoni acetylcholine receptor-related 0.0397 0.0634 0.1186
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.1286 0.3267 0.2811
Onchocerca volvulus 0.0826 0.1904 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Loa Loa (eye worm) hypothetical protein 0.2427 0.6641 0.6413
Echinococcus granulosus glycine receptor subunit alpha 1 0.0826 0.1904 0.356
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0826 0.1904 0.356
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.199 0.5348 0.5
Loa Loa (eye worm) hypothetical protein 0.1286 0.3267 0.2811
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.199 0.5348 1
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.199 0.5348 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0826 0.1904 0.1768
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Schistosoma mansoni nAChR subunit 0.0397 0.0634 0.1186
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0478 0.0876 0.1638
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0478 0.0876 0.1638
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0632 0.1331 0.2489
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0461 0.0826 0.0205
Brugia malayi Carboxyl transferase domain containing protein 0.0461 0.0826 0.0267
Brugia malayi Cation transporter family protein 0.0826 0.1904 0.1768
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0632 0.1331 0.097
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Schistosoma mansoni acetylcholine receptor subunit beta 0.0397 0.0634 0.1186
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0826 0.1904 0.356
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0826 0.1904 0.1355
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.199 0.5348 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.199 0.5348 1
Onchocerca volvulus 0.0826 0.1904 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0826 0.1904 0.356
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.1847 0.4926 0.921
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.067 0.1443 0.2698
Schistosoma mansoni nAChR subunit 0.0826 0.1904 0.356
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Trypanosoma brucei acetyl-CoA carboxylase 0.0478 0.0876 0.1638
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0826 0.1904 0.1768
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0632 0.1331 0.2489
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0826 0.1904 0.356
Echinococcus granulosus glycine receptor subunit alpha 1 0.0826 0.1904 0.356
Schistosoma mansoni nAChR subunit 0.0826 0.1904 0.356
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0826 0.1904 0.1768
Brugia malayi excitatory GABA receptor EXP-1A 0.0826 0.1904 0.1768
Schistosoma mansoni nAChR subunit 0.0826 0.1904 0.356
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.199 0.5348 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.199 0.5348 1
Schistosoma mansoni nAChR subunit 0.0826 0.1904 0.356
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.199 0.5348 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1358 0.3478 0.3036
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.199 0.5348 1
Schistosoma mansoni nAChR subunit 0.0826 0.1904 0.356
Onchocerca volvulus 0.0826 0.1904 1
Echinococcus granulosus nAChR subunit 0.0429 0.0731 0.1366
Schistosoma mansoni neurotransmitter gated ion channel 0.0397 0.0634 0.1186
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0826 0.1904 0.1768
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.199 0.5348 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0826 0.1904 0.356
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0826 0.1904 0.356
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.1358 0.3478 0.3036
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0623 0.1303 0.933
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.2823 0.7814 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.199 0.5348 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.199 0.5348 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0826 0.1904 0.356
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.199 0.5348 1
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.1847 0.4926 0.921
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0632 0.1331 0.2489
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0429 0.0731 0.0134
Echinococcus multilocularis glycine receptor subunit beta 0.0826 0.1904 0.356
Schistosoma mansoni nAChR subunit 0.0397 0.0634 0.1186
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0826 0.1904 0.356
Loa Loa (eye worm) GABA receptor subunit 0.0429 0.0731 0.0103
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0826 0.1904 0.1768
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Echinococcus granulosus glycine receptor subunit beta 0.0826 0.1904 0.356
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0826 0.1904 0.1768
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.0397 0.0634 0.1186
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0826 0.1904 0.356
Onchocerca volvulus 0.0826 0.1904 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.199 0.5348 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0826 0.1904 0.356
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0826 0.1904 0.356
Loa Loa (eye worm) LGC-31 protein 0.0826 0.1904 0.1355
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.067 0.1443 0.2698
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.199 0.5348 1
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0429 0.0731 0.0134
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0826 0.1904 0.356
Schistosoma mansoni neurotransmitter gated ion channel 0.0429 0.0731 0.1366
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0826 0.1904 0.356
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0826 0.1904 0.1355
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0654 0.1397 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.199 0.5348 1
Echinococcus multilocularis glycine receptor subunit beta 0.0826 0.1904 0.356
Onchocerca volvulus 0.0826 0.1904 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0826 0.1904 0.356
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.199 0.5348 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0826 0.1904 0.356
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.199 0.5348 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.199 0.5348 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, C-terminal domain, putative 0.0632 0.1331 0.2489
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0826 0.1904 0.356
Onchocerca volvulus 0.0429 0.0731 0.0758
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Onchocerca volvulus 0.0429 0.0731 0.0758
Leishmania major acetyl-CoA carboxylase, putative 0.0478 0.0876 0.1638
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0478 0.0876 0.1638
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0826 0.1904 0.356
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0826 0.1904 0.1768
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.199 0.5348 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.199 0.5348 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0826 0.1904 0.356
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.199 0.5348 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0826 0.1904 0.356
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Schistosoma mansoni neurotransmitter gated ion channel 0.0397 0.0634 0.1186
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0826 0.1904 0.356
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0826 0.1904 0.1768
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0429 0.0731 0.0134
Loa Loa (eye worm) hypothetical protein 0.0429 0.0731 0.0103
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Loa Loa (eye worm) ACC-1 protein 0.0826 0.1904 0.1355
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0654 0.1397 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.1286 0.3267 0.4531
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.199 0.5348 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.199 0.5348 0.6565
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.1286 0.3267 0.6108
Loa Loa (eye worm) hypothetical protein 0.0826 0.1904 0.1355
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.1847 0.4926 0.921
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.0397 0.0634 0.1186
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0826 0.1904 0.1355
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0429 0.0731 0.1366
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.199 0.5348 1
Onchocerca volvulus 0.0826 0.1904 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) >= 10 % The ability of the compound to inhibit platelet aggregation was tested; Inhibition >= 10% but < aspirin (34-96%) ChEMBL. 3373489
Reduction (functional) = 20 % Hypolipidemic activity of the compound was expressed as percent decrease in serum cholesterol in Sprague-Dawley rats ChEMBL. 3373489
Reduction (functional) = 31 % Hypolipidemic activity of the compound was expressed as percent decrease in triglycerides in Sprague-Dawley rats ChEMBL. 3373489

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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