Detailed information for compound 116354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.449 | Formula: C26H31Cl2N3O2
  • H donors: 0 H acceptors: 1 LogP: 4.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1Cl)C1(CCN2CC(C2)N2CCOCC2)CCN(C1)C(=O)c1ccccc1
  • InChi: 1S/C26H31Cl2N3O2/c27-23-7-6-21(16-24(23)28)26(8-10-29-17-22(18-29)30-12-14-33-15-13-30)9-11-31(19-26)25(32)20-4-2-1-3-5-20/h1-7,16,22H,8-15,17-19H2
  • InChiKey: RMEQQVAFUFTJKY-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 tachykinin receptor 2 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
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0188 0.0017
Brugia malayi PAS domain containing protein 0.0048 0.193 0.1877
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0213 1 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0188 0.0017
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0213 1 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0013 0.0188 0.0124
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Brugia malayi hypothetical protein 0.0161 0.7472 0.7455
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0213 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0065 0.0065
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0171 0.0171
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0171 0.0171
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0213 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0213 1 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0213 1 1
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0171 0.0171
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0188 0.0017
Mycobacterium ulcerans putative regulatory protein 0.0036 0.1318 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.7472 0.7472
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0213 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0188 0.0188
Plasmodium vivax RNA helicase-1, putative 0.0213 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0213 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0213 1 0.5
Mycobacterium leprae Possible regulatory protein 0.0013 0.0188 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.0013 0.0188 0.0124
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0013 0.0188 0.0124
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0065 0.0065
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0213 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Plasmodium falciparum eukaryotic initiation factor 4A 0.0213 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0065 0.0065
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0013 0.0188 0.0124
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0213 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0213 1 1
Echinococcus granulosus single minded 2 0.0036 0.1318 0.1261
Leishmania major protein kinase, putative 0.0013 0.0188 0.0017
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0213 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0188 0.0017
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.193 0.1877
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0188 0.0017
Brugia malayi Cytochrome P450 family protein 0.0012 0.0171 0.0107
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0013 0.0188 0.0188
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.1318 0.1261
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0213 1 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0065 0.0065
Schistosoma mansoni single-minded 0.0048 0.193 0.1877
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0188 0.0017
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0213 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0213 1 1
Brugia malayi Cytochrome P450 family protein 0.0012 0.0171 0.0107
Leishmania major protein kinase, putative 0.0013 0.0188 0.0017
Treponema pallidum ATP-dependent RNA helicase 0.0213 1 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.001 0.0065 0.0065
Brugia malayi bHLH-PAS transcription factor 0.0036 0.1318 0.1261
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0213 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0065 0.0065
Leishmania major eukaryotic initiation factor 4a, putative 0.0213 1 1
Onchocerca volvulus 0.0013 0.0188 0.0124
Brugia malayi hypoxia-induced factor 1 0.0149 0.686 0.684
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0065 0.0065
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0065 0.0065
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0013 0.0188 0.5
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0188 0.0017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0065 0.0065
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.686 0.686
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0213 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0213 1 1
Onchocerca volvulus 0.0036 0.1318 0.1261

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.5 nM Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand ChEMBL. 12798336
IC50 (binding) = 7.5 nM Binding affinity for human tachykinin receptor 2 expressed in CHO cells using [125I]- NKA radioligand ChEMBL. 12798336
pA2 (functional) = 8.4 Ability to antagonise the contractile effects of the selective NK2 receptor agonist [B-ala8]NKA in the rabbit pulmonary artery (RPA) ChEMBL. 12798336

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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