Detailed information for compound 300682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 287.315 | Formula: C18H13N3O
  • H donors: 2 H acceptors: 2 LogP: 3.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)Nc1[nH]cc2c(c1)c1ccccc1n2
  • InChi: 1S/C18H13N3O/c22-18(12-6-2-1-3-7-12)21-17-10-14-13-8-4-5-9-15(13)20-16(14)11-19-17/h1-11,19H,(H,21,22)
  • InChiKey: WXNGIILRHCRBAS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Brugia malayi hypothetical 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
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 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
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 japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis dihydrofolate reductase 0.1084 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.055 0.483 1
Echinococcus granulosus leucine aminopeptidase protein 0.0081 0.0281 0.0113
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1084 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1084 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0753 0.6793 0.6737
Trichomonas vaginalis conserved hypothetical protein 0.0052 0 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0108 0.0551 0.0551
Brugia malayi sulfakinin receptor protein 0.0261 0.2029 0.2029
Echinococcus multilocularis leucine aminopeptidase protein 0.0081 0.0281 0.0113
Loa Loa (eye worm) hypothetical protein 0.0261 0.2029 0.1891
Brugia malayi Dihydrofolate reductase 0.1084 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0506 0.4406 0.4309
Echinococcus granulosus microtubule associated protein 2 0.0753 0.6793 0.6737
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.0762 0.0602
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0081 0.0281 0.0581
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.0762 0.0602
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.055 0.483 1
Echinococcus multilocularis thymidylate synthase 0.0108 0.0551 0.0388
Echinococcus multilocularis dihydrofolate reductase 0.1084 1 1
Brugia malayi RNA binding protein 0.0069 0.017 0.017
Brugia malayi hypothetical protein 0.0115 0.0618 0.0618
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.055 0.483 1
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.0115 0.0618 0.0456
Echinococcus multilocularis microtubule associated protein 2 0.0753 0.6793 0.6737
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0081 0.0281 0.0581
Mycobacterium ulcerans thymidylate synthase 0.0108 0.0551 0.0278
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.055 0.483 1
Schistosoma mansoni dihydrofolate reductase 0.1084 1 1
Echinococcus granulosus thymidylate synthase 0.0108 0.0551 0.0388
Brugia malayi thymidylate synthase 0.0108 0.0551 0.0551
Onchocerca volvulus 0.0115 0.0618 1
Brugia malayi MH2 domain containing protein 0.013 0.0762 0.0762
Echinococcus multilocularis neuropeptide receptor A26 0.0506 0.4406 0.4309
Brugia malayi hypothetical protein 0.0261 0.2029 0.2029
Loa Loa (eye worm) dihydrofolate reductase 0.1084 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0108 0.0551 0.0388
Echinococcus granulosus neuropeptide s receptor 0.0506 0.4406 0.4309
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1084 1 1
Echinococcus granulosus dihydrofolate reductase 0.1084 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0108 0.0551 0.0278
Echinococcus multilocularis neuropeptide s receptor 0.0506 0.4406 0.4309
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0081 0.0281 0.5
Brugia malayi TAR-binding protein 0.0069 0.017 0.017
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0081 0.0281 0.0281
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.055 0.483 1
Loa Loa (eye worm) thymidylate synthase 0.0108 0.0551 0.0388
Leishmania major dihydrofolate reductase-thymidylate synthase 0.055 0.483 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 uM Tested for its activity to inhibit the binding of [125I]-CCK-33 to Cholecystokinin type A receptor in rat pancreas ChEMBL. No reference
IC50 (binding) = 7.1 uM Tested for its activity to inhibit the binding of [125I]-CCK-33 to Cholecystokinin type A receptor in rat pancreas ChEMBL. No reference
IC50 (binding) > 100 uM Tested for its activity to inhibit the binding of [125I]-gastrin to gastric glands (gastrin) in guinea pig ChEMBL. No reference
IC50 (binding) > 100 uM Tested for its activity to inhibit the binding of [125I]-gastrin to gastric glands (gastrin) in guinea pig ChEMBL. No reference
IC50 (binding) = 223 uM Tested for its activity to inhibit the binding of [125I]-CCK-33 to Cholecystokinin type B receptor in guinea pig brain ChEMBL. No reference
IC50 (binding) = 223 uM Tested for its activity to inhibit the binding of [125I]-CCK-33 to Cholecystokinin type B receptor in guinea pig brain 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.

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