Detailed information for compound 978474

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.993 | Formula: C28H27ClN4O2
  • H donors: 0 H acceptors: 2 LogP: 5.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)n1cc(nc1c1ccc(cc1)C)C(=O)N1CCN(CC1)c1cccc(c1)Cl
  • InChi: 1S/C28H27ClN4O2/c1-20-9-11-21(12-10-20)27-30-26(19-33(27)24-7-4-8-25(18-24)35-2)28(34)32-15-13-31(14-16-32)23-6-3-5-22(29)17-23/h3-12,17-19H,13-16H2,1-2H3
  • InChiKey: NCMZUUDIJSSYOQ-UHFFFAOYSA-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
Homo sapiens cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi sulfakinin receptor 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
Echinococcus granulosus rhodopsin orphan GPCR cholecystokinin A receptor 428 aa 373 aa 19.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0258 0.0905 0.0905
Brugia malayi hypothetical protein 0.0258 0.0905 0.0905
Onchocerca volvulus 0.0179 0 0.5
Echinococcus granulosus acetylcholinesterase 0.1058 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0179 0 0.5
Onchocerca volvulus 0.0179 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.1058 1 1
Echinococcus granulosus carboxylesterase 5A 0.1058 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1058 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0179 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.1058 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0179 0 0.5
Onchocerca volvulus 0.0179 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1058 1 1
Onchocerca volvulus 0.0179 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0179 0 0.5
Brugia malayi Carboxylesterase family protein 0.1058 1 1
Loa Loa (eye worm) carboxylesterase 0.1058 1 1
Onchocerca volvulus 0.0179 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0179 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0179 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1058 1 1
Echinococcus granulosus acetylcholinesterase 0.1058 1 1
Loa Loa (eye worm) hypothetical protein 0.1058 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1058 1 1
Brugia malayi sulfakinin receptor protein 0.0258 0.0905 0.0905

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) <= 20 % Agonist activity against human CCK2 receptor assessed as receptor activation at 10000 nM ChEMBL. 18614364
Activity (functional) = 89 % Agonist activity against human CCK1 receptor assessed as receptor activation at 10000 nM ChEMBL. 18614364
EC50 (functional) = 74 nM Agonist activity against human CCK1 receptor ChEMBL. 18614364
IC50 (binding) = 14 nM Inhibition of human CCK1 receptor ChEMBL. 18614364

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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