Detailed information for compound 27323

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.367 | Formula: C20H17N3O4
  • H donors: 3 H acceptors: 4 LogP: 2.64 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(C[C@@H]([C@H]1NC(=O)c1cc2c([nH]1)cccc2)C(=O)O)c1ccccc1
  • InChi: 1S/C20H17N3O4/c24-18(16-10-12-6-4-5-9-15(12)21-16)22-17-14(20(26)27)11-23(19(17)25)13-7-2-1-3-8-13/h1-10,14,17,21H,11H2,(H,22,24)(H,26,27)/t14-,17+/m0/s1
  • InChiKey: UAKPKMPDGGVRLK-WMLDXEAASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL No references
Rattus norvegicus Cholecystokinin A receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   444 aa 395 aa 24.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   444 aa 366 aa 23.5 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   444 aa 380 aa 24.2 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) ACC-1 protein 0.0251 0.0699 0.1045
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.1243 0.6685 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Onchocerca volvulus 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Plasmodium falciparum phenylalanine--tRNA ligase alpha subunit 0.0392 0.1551 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0251 0.0699 0.1045
Trichomonas vaginalis CAMK family protein kinase 0.1243 0.6685 1
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0251 0.0699 0.1045
Trichomonas vaginalis CAMK family protein kinase 0.1243 0.6685 1
Echinococcus multilocularis phenylalanyl tRNA synthetase alpha chain B 0.0392 0.1551 0.2321
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0251 0.0699 0.1045
Echinococcus multilocularis glycine receptor subunit beta 0.0251 0.0699 0.1045
Loa Loa (eye worm) phenylalanyl-tRNA synthetase 0.0176 0.0246 0.0368
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Echinococcus granulosus glycine receptor subunit beta 0.0251 0.0699 0.1045
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0392 0.1551 0.2321
Onchocerca volvulus 0.1052 0.5533 0.8277
Echinococcus granulosus glycine receptor subunit alpha 1 0.0251 0.0699 0.1045
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.1243 0.6685 1
Echinococcus granulosus phenylalanyl tRNA synthetase 0.0176 0.0246 0.0368
Echinococcus multilocularis phenylalanyl tRNA synthetase 0.0176 0.0246 0.0368
Brugia malayi Cation transporter family protein 0.0251 0.0699 0.1045
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Echinococcus granulosus glycine receptor subunit alpha 1 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0251 0.0699 0.1045
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.1243 0.6685 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0251 0.0699 0.1045
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0251 0.0699 0.1045
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0251 0.0699 0.1045
Brugia malayi Protein kinase domain containing protein 0.1243 0.6685 1
Schistosoma mansoni nAChR subunit 0.0251 0.0699 0.1045
Schistosoma mansoni nAChR subunit 0.0251 0.0699 0.1045
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0251 0.0699 0.1045
Schistosoma mansoni phenylalanyl-tRNA synthetase subunit alpha 0.0392 0.1551 0.2321
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Mycobacterium ulcerans phenylalanyl-tRNA synthetase subunit alpha 0.1792 1 0.5
Echinococcus granulosus glycine receptor subunit alpha 1 0.0251 0.0699 0.1045
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0251 0.0699 0.1045
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0251 0.0699 0.1045
Loa Loa (eye worm) LGC-31 protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0251 0.0699 0.1045
Echinococcus granulosus nAChR subunit 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Brugia malayi phenylalanyl-tRNA synthetase, mitochondrial precursor, putative 0.0176 0.0246 0.0368
Loa Loa (eye worm) hypothetical protein 0.1052 0.5533 0.8277
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0251 0.0699 0.1045
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0251 0.0699 0.1045
Brugia malayi Cation transporter family protein 0.0251 0.0699 0.1045
Toxoplasma gondii phenylalanyl-tRNA synthetase alpha chain A, putative 0.0392 0.1551 1
Echinococcus granulosus phenylalanyl tRNA synthetase alpha chain B 0.0392 0.1551 0.2321
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0251 0.0699 0.1045
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0251 0.0699 0.1045
Schistosoma mansoni nAChR subunit 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Mycobacterium leprae Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.0264 0.0776 0.5
Loa Loa (eye worm) hypothetical protein 0.0936 0.4834 0.7232
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0251 0.0699 0.1045
Entamoeba histolytica phenylalanyl-tRNA synthetase alpha subunit, putative 0.0392 0.1551 1
Brugia malayi phenylalanyl (f) trna synthetase protein 1 0.0392 0.1551 0.2321
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0251 0.0699 0.1045
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0251 0.0699 0.1045
Brugia malayi hypothetical protein 0.0298 0.0985 0.1474
Mycobacterium tuberculosis Probable phenylalanyl-tRNA synthetase, alpha chain PheS 0.1792 1 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0251 0.0699 0.1045
Schistosoma mansoni nAChR subunit 0.0251 0.0699 0.1045
Trypanosoma cruzi phenylalanyl-tRNA synthetase alpha chain, putative 0.0392 0.1551 0.5
Loa Loa (eye worm) hypothetical protein 0.1052 0.5533 0.8277
Treponema pallidum phenylalanyl-tRNA synthetase subunit alpha 0.0392 0.1551 0.5
Echinococcus multilocularis nAChR subunit 0.0251 0.0699 0.1045
Onchocerca volvulus Putative nachr subunit 0.0251 0.0699 0.1045
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0251 0.0699 0.1045
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0251 0.0699 0.1045
Schistosoma mansoni phenylalanyl-tRNA synthetase mitochondrial 0.0176 0.0246 0.0368
Schistosoma mansoni nAChR subunit 0.0251 0.0699 0.1045
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Onchocerca volvulus 0.1052 0.5533 0.8277
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.1243 0.6685 1
Wolbachia endosymbiont of Brugia malayi phenylalanyl-tRNA synthetase subunit alpha 0.1792 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Schistosoma mansoni nAChR subunit 0.0251 0.0699 0.1045
Leishmania major phenylalanyl-tRNA synthetase alpha chain, putative 0.0392 0.1551 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0251 0.0699 0.1045
Brugia malayi Cation transporter family protein 0.1052 0.5533 0.8277
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0251 0.0699 0.1045
Loa Loa (eye worm) TTK protein kinase 0.1243 0.6685 1
Loa Loa (eye worm) ACC-1 protein 0.0251 0.0699 0.1045
Trypanosoma brucei phenylalanyl-tRNA synthetase alpha chain, putative 0.0392 0.1551 0.5
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0251 0.0699 0.1045
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0251 0.0699 0.1045
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0251 0.0699 0.1045
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0251 0.0699 0.1045
Plasmodium falciparum phenylalanine--tRNA ligase 0.0176 0.0246 0.1221
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.1052 0.5533 0.8277
Echinococcus granulosus glycine receptor subunit beta 0.0251 0.0699 0.1045
Echinococcus multilocularis glycine receptor subunit beta 0.0251 0.0699 0.1045
Plasmodium vivax phenylalanine--tRNA ligase alpha subunit, putative 0.0392 0.1551 1
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0251 0.0699 0.1045
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0251 0.0699 0.1045
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0251 0.0699 0.1045
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0251 0.0699 0.1045
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0251 0.0699 0.1045
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0251 0.0699 0.1045
Loa Loa (eye worm) hypothetical protein 0.0298 0.0985 0.1474
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0251 0.0699 0.1045
Brugia malayi sulfakinin receptor protein 0.0298 0.0985 0.1474
Onchocerca volvulus 0.0251 0.0699 0.1045
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0251 0.0699 0.1045
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0251 0.0699 0.1045
Brugia malayi excitatory GABA receptor EXP-1A 0.0251 0.0699 0.1045
Schistosoma mansoni nAChR subunit 0.0251 0.0699 0.1045
Onchocerca volvulus 0.1052 0.5533 0.8277
Giardia lamblia Kinase, TTK 0.1243 0.6685 1
Onchocerca volvulus 0.0251 0.0699 0.1045
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0251 0.0699 0.1045
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0251 0.0699 0.1045
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0251 0.0699 0.1045
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.1052 0.5533 0.8277

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 360 nM Displacement of [125I]-CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay ChEMBL. No reference
IC50 (binding) = 360 nM Displacement of [125I]-CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay ChEMBL. No reference
IC50 (binding) > 10000 nM Displacement of [125I]-CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes ChEMBL. No reference
IC50 (binding) > 10000 nM Displacement of [125I]-CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes ChEMBL. No reference

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

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.