Detailed information for compound 1784131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.578 | Formula: C28H31N5O2
  • H donors: 0 H acceptors: 4 LogP: 2.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(nc1)CC(=O)N1CCC2(CC1)CN(C2)[C@@H]1CCc2c1ccc(c2)c1ncccn1
  • InChi: 1S/C28H31N5O2/c1-35-23-6-5-22(31-17-23)16-26(34)32-13-9-28(10-14-32)18-33(19-28)25-8-4-20-15-21(3-7-24(20)25)27-29-11-2-12-30-27/h2-3,5-7,11-12,15,17,25H,4,8-10,13-14,16,18-19H2,1H3/t25-/m1/s1
  • InChiKey: BUCKSSXJIHVQBK-RUZDIDTESA-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
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References
Homo sapiens growth hormone secretagogue receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni rhodopsin-like orphan GPCR growth hormone secretagogue receptor 289 aa 243 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cationic amino acid transporter 0.0104 0.5201 0.8394
Onchocerca volvulus 0.0104 0.5201 0.4871
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0024 0.0772 0.1235
Echinococcus multilocularis Large neutral amino acids transporter small 0.0104 0.5201 0.8521
Toxoplasma gondii thioredoxin reductase 0.0038 0.1549 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0022 0.0025
Echinococcus multilocularis Large neutral amino acids transporter small 0.0104 0.5201 0.8521
Entamoeba histolytica amino acid permease, putative 0.0104 0.5201 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.1549 0.2513
Leishmania major trypanothione reductase 0.0038 0.1549 1
Brugia malayi Thioredoxin reductase 0.0038 0.1549 0.1696
Echinococcus granulosus lamin dm0 0.0022 0.0644 0.1023
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0772 0.1002
Schistosoma mansoni cationic amino acid transporter 0.0104 0.5201 0.8394
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0087 0.425 0.8837
Mycobacterium tuberculosis Probable reductase 0.0087 0.425 0.8837
Brugia malayi Muscleblind-like protein 0.0121 0.61 0.6967
Loa Loa (eye worm) hypothetical protein 0.0021 0.0622 0.0713
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.4786 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.61 0.6997
Echinococcus multilocularis lamin dm0 0.0022 0.0644 0.1023
Echinococcus multilocularis musashi 0.0022 0.0644 0.1023
Plasmodium falciparum thioredoxin reductase 0.0038 0.1549 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.1549 0.2513
Brugia malayi Pre-SET motif family protein 0.0168 0.8718 1
Schistosoma mansoni lamin 0.0022 0.0644 0.0787
Echinococcus granulosus muscleblind protein 0.0121 0.61 1
Echinococcus multilocularis cationic amino acid transporter 0.0104 0.5201 0.8521
Echinococcus granulosus intermediate filament protein 0.0022 0.0644 0.1023
Trypanosoma brucei trypanothione reductase 0.0038 0.1549 1
Echinococcus granulosus Large neutral amino acids transporter small 0.0104 0.5201 0.8521
Echinococcus granulosus cationic amino acid transporter 0.0097 0.4767 0.7807
Echinococcus multilocularis amino acid permease 0.0104 0.5201 0.8521
Echinococcus granulosus histone lysine methyltransferase setb 0.0024 0.0772 0.1235
Loa Loa (eye worm) hypothetical protein 0.0022 0.0644 0.0739
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.1549 0.2985
Echinococcus multilocularis lamin 0.0022 0.0644 0.1023
Trichomonas vaginalis set domain proteins, putative 0.0192 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.1549 0.1777
Brugia malayi glutathione reductase 0.0038 0.1549 0.1696
Schistosoma mansoni lamin 0.0022 0.0644 0.0787
Echinococcus granulosus amino acids transporter 0.0104 0.5201 0.8521
Echinococcus multilocularis muscleblind protein 0.0121 0.61 1
Loa Loa (eye worm) intermediate filament protein 0.0022 0.0644 0.0739
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0022 0.0644 0.0739
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0087 0.425 0.8837
Echinococcus multilocularis cationic amino acid transporter 0.0104 0.5201 0.8521
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0013 0.0172 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.4786 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0772 0.1002
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0024 0.0772 0.1235
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0012 0.0086 0.0098
Brugia malayi intermediate filament protein 0.0022 0.0644 0.0646
Echinococcus multilocularis cationic amino acid transporter 0.0097 0.4767 0.7807
Schistosoma mansoni cationic amino acid transporter 0.0104 0.5201 0.8394
Plasmodium vivax glutathione reductase, putative 0.0038 0.1549 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0087 0.425 0.8837
Treponema pallidum NADH oxidase 0.0013 0.0172 0.5
Loa Loa (eye worm) glutathione reductase 0.0038 0.1549 0.1777
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0172 0.5
Echinococcus multilocularis muscleblind protein 1 0.0121 0.61 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0172 0.0247
Echinococcus granulosus yl amino acid transporter 2 0.0104 0.5201 0.8521
Schistosoma mansoni intermediate filament proteins 0.0022 0.0644 0.0787
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.1549 1
Plasmodium falciparum glutathione reductase 0.0038 0.1549 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0013 0.0172 0.01
Brugia malayi Amino acid permease family protein 0.0104 0.5201 0.5925
Brugia malayi Amino acid permease family protein 0.0104 0.5201 0.5925
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0024 0.0772 0.1002
Echinococcus multilocularis cationic amino acid transporter 0.0104 0.5201 0.8521
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.4786 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0172 0.0247
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0087 0.425 0.8837
Brugia malayi Pre-SET motif family protein 0.0024 0.0772 0.0795
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0.0172 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0.0172 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0022 0.0644 0.0646
Loa Loa (eye worm) hypothetical protein 0.0121 0.61 0.6997
Echinococcus granulosus cationic amino acid transporter 0.0104 0.5201 0.8521
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0013 0.0172 0.5
Echinococcus granulosus lamin 0.0022 0.0644 0.1023
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0172 0.5
Echinococcus multilocularis amino acids transporter 0.0104 0.5201 0.8521
Onchocerca volvulus 0.0024 0.0772 0.0137
Echinococcus multilocularis y+l amino acid transporter 2 0.0104 0.5201 0.8521
Echinococcus granulosus 5'partial|cationic amino acid transporter 0.0097 0.4767 0.7807
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0168 0.8718 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0772 0.0886
Plasmodium vivax SET domain protein, putative 0.0024 0.0772 0.4358
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0013 0.0172 0.5
Schistosoma mansoni cationic amino acid transporter 0.0104 0.5201 0.8394
Loa Loa (eye worm) amino acid permease 0.0104 0.5201 0.5965
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.1549 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.0724 0.1154
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.4786 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0024 0.0772 0.4358
Mycobacterium tuberculosis Probable dehydrogenase 0.0087 0.425 0.8837
Loa Loa (eye worm) amino acid permease 0.0104 0.5201 0.5965
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0024 0.0772 0.1002

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 42 % Inverse agonist activity at human GHS-R1a expressed in tetracycline inducible HEK293 cells incubated for 24 hrs prior to europium-labeled GTP addition measured after 90 mins by DELFIA assay ChEMBL. 23953189
CL (ADMET) = 14 ml/min.kg Apparent intrinsic clearance in human liver microsomes ChEMBL. 24900864
Inhibition (binding) = -42 % Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as minimum inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA relative to control ChEMBL. 24900864
Ki (binding) = 4.84 Displacement of N-methyl [3H]-scopolamine from recombinant human muscarinic acetylcholine receptor M2 expressed in CHO cells after 2 hrs by liquid scintillation counting ChEMBL. 23953189
Ki (binding) = 7.53 Displacement of [125I]-ghrelin from human GHS-R1a expressed in tetracycline inducible HEK293 cells after 8 hrs by liquid scintillation counting ChEMBL. 23953189
Ki (binding) = 7.53 Displacement of [125I]ghrelin from human ghrelin receptor expressed in HEK293 cells after 8 hrs by scintillation proximity assay ChEMBL. 24900864
Ki (binding) = 7.6 Inverse agonist activity at human ghrelin receptor expressed in HEK293 cells assessed as inhibition of ghrelin-induced europium-labeled GTP-gamma-S binding by DELFIA ChEMBL. 24900864
pKb (binding) = 6.18 Antagonist activity at muscarinic M2 receptor (unknown origin) expressed in CHO-K1 CHRM2 beta-arrestin cells assessed as inhibition of oxotremorine S-induced effect after 90 mins ChEMBL. 24900864

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

2 literature references were collected for this gene.

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