Detailed information for compound 82962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.478 | Formula: C23H25N5
  • H donors: 1 H acceptors: 1 LogP: 2.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C=C/1\c2ccccc2C(=Nc2c1cccc2)NCCN1CCN(CC1)C
  • InChi: 1S/C23H25N5/c1-27-14-16-28(17-15-27)13-12-25-23-21-8-3-2-6-18(21)19(10-11-24)20-7-4-5-9-22(20)26-23/h2-10H,12-17H2,1H3,(H,25,26)/b19-10+
  • InChiKey: BPBRPAOTUWIOSA-VXLYETTFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.2619 0.6288
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0035 0.016 0.5
Brugia malayi Pre-SET motif family protein 0.0211 0.2619 1
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0094 0.0016
Schistosoma mansoni hypothetical protein 0.0122 0.1379 0.3301
Echinococcus granulosus neutral amino acid transporter A 0.0128 0.1456 0.1389
Brugia malayi SWIRM domain containing protein 0.0072 0.068 0.2324
Echinococcus granulosus intestinal type alkaline phosphatase 0.0316 0.4084 0.4037
Brugia malayi Cache domain containing protein 0.0149 0.175 0.6562
Plasmodium vivax SET domain protein, putative 0.003 0.0094 0.5
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0658 0.2173
Echinococcus granulosus neutral amino acid transporter 0.0128 0.1456 0.1389
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0094 0.0224
Brugia malayi WD domain containing protein 0.0035 0.016 0.0262
Schistosoma mansoni hypothetical protein 0.0164 0.1964 0.4701
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0062 0.0206
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0316 0.4084 0.4028
Echinococcus multilocularis neutral amino acid transporter A 0.0128 0.1456 0.1375
Loa Loa (eye worm) hypothetical protein 0.0031 0.0104 0.0251
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0042 0.0255 0.0611
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.0462 0.1106
Loa Loa (eye worm) hypothetical protein 0.0072 0.068 0.1634
Schistosoma mansoni thyroid hormone receptor 0.0145 0.1701 0.4073
Echinococcus multilocularis neutral amino acid transporter A 0.0128 0.1456 0.1375
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0094 0.0224
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0067 0.0602 0.144
Echinococcus multilocularis neutral amino acid transporter A 0.0128 0.1456 0.1375
Schistosoma mansoni alkaline phosphatase 0.0316 0.4084 0.9777
Echinococcus multilocularis excitatory amino acid transporter 2 0.0128 0.1456 0.1375
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0316 0.4084 0.4037
Treponema pallidum glutamate/aspartate transporter 0.0057 0.0462 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.0128 0.1456 0.1389
Echinococcus multilocularis chromobox protein 1 0.0071 0.0658 0.0569
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0739 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0602 0.1444
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0067 0.0602 0.0513
Toxoplasma gondii PUL domain-containing protein 0.0035 0.016 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0322 0.4177 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0128 0.1456 0.1375
Echinococcus granulosus lysine specific histone demethylase 1A 0.0067 0.0602 0.0528
Echinococcus granulosus neutral amino acid transporter A 0.0128 0.1456 0.1389
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0128 0.1456 0.3486
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0163 0.1942 0.465
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0057 0.0462 0.0372
Schistosoma mansoni alkaline phosphatase 0.0316 0.4084 0.9777
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0336 0.4369 0.4315
Echinococcus granulosus excitatory amino acid transporter 2 0.0128 0.1456 0.1389
Schistosoma mansoni hypothetical protein 0.005 0.0372 0.0892
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0094 0.0224
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0266 0.0879
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0316 0.4084 0.4028
Loa Loa (eye worm) hypothetical protein 0.0149 0.175 0.4203
Echinococcus multilocularis Excitatory amino acid transporter 0.0128 0.1456 0.1375
Loa Loa (eye worm) hypothetical protein 0.004 0.0224 0.0538
Trypanosoma brucei WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0024 0 0.5
Brugia malayi Excitatory amino acid transporter 0.0128 0.1456 0.5396
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.1379 0.1311
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0266 0.0553
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0316 0.4084 0.4037
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0224 0.0409
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0128 0.1456 0.5
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0224 0.074
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0266 0.0879
Brugia malayi hypothetical protein 0.0123 0.1395 0.5154
Brugia malayi chromobox protein homolog 3 0.004 0.0224 0.0516
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0316 0.4084 0.4028
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0062 0.0206
Onchocerca volvulus 0.024 0.3026 1
Echinococcus multilocularis phospholipase A 2 activating protein 0.0035 0.016 0.0067
Echinococcus granulosus excitatory amino acid transporter 3 0.0128 0.1456 0.1389
Echinococcus multilocularis Excitatory amino acid transporter 0.0128 0.1456 0.1375
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.0658 0.1579
Echinococcus granulosus chromobox protein 1 0.0071 0.0658 0.0584
Plasmodium falciparum polyubiquitin binding protein, putative 0.0035 0.016 0.5
Echinococcus multilocularis alkaline phosphatase 0.0316 0.4084 0.4028
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0128 0.1456 0.4627
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.0462 0.1106
Echinococcus granulosus Excitatory amino acid transporter 0.0128 0.1456 0.1389
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.1379 0.1297
Loa Loa (eye worm) excitatory amino acid transporter 0.0128 0.1456 0.3497
Leishmania major hypothetical protein, conserved 0.0035 0.016 0.5
Brugia malayi Heterochromatin protein 1 0.0071 0.0658 0.2234
Echinococcus granulosus phospholipase A 2 activating protein 0.0035 0.016 0.0082
Echinococcus granulosus sodium:dicarboxylate symporter 0.0128 0.1456 0.1389
Echinococcus multilocularis excitatory amino acid transporter 2 0.0128 0.1456 0.1375
Loa Loa (eye worm) hypothetical protein 0.003 0.0094 0.0225
Schistosoma mansoni chromobox protein 0.0071 0.0658 0.1574
Schistosoma mansoni serine-rich repeat protein 0.0174 0.2097 0.5021
Onchocerca volvulus 0.0042 0.0255 0.0516
Trypanosoma cruzi WD domain, G-beta repeat/PFU (PLAA family ubiquitin binding), putative 0.0035 0.016 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0057 0.0462 0.0372
Echinococcus granulosus Excitatory amino acid transporter 0.0128 0.1456 0.1389
Trichomonas vaginalis set domain proteins, putative 0.024 0.3026 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.4164 1
Treponema pallidum glutamate transporter 0.0057 0.0462 0.5
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0224 0.074
Schistosoma mansoni thyroid hormone receptor 0.0145 0.1701 0.4073
Loa Loa (eye worm) hypothetical protein 0.0067 0.0602 0.1444
Echinococcus multilocularis excitatory amino acid transporter 3 0.0128 0.1456 0.1375
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0128 0.1456 0.5
Echinococcus multilocularis chromobox protein 1 0.0071 0.0658 0.0569
Echinococcus multilocularis thyroid hormone receptor alpha 0.0145 0.1701 0.1623
Echinococcus granulosus chromobox protein 1 0.0071 0.0658 0.0584
Chlamydia trachomatis glutamate symporter 0.0128 0.1456 1
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0658 0.2173
Schistosoma mansoni hypothetical protein 0.0174 0.2097 0.5021
Echinococcus granulosus voltage dependent calcium channel subunit 0.0336 0.4369 0.4324
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0128 0.1456 0.1375
Schistosoma mansoni chromobox protein 0.0071 0.0658 0.1574
Onchocerca volvulus 0.0072 0.068 0.1971
Echinococcus granulosus alkaline phosphatase 0.0316 0.4084 0.4037
Trichomonas vaginalis phospholipase A-2-activating protein, putative 0.0035 0.016 0.0527

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 27.7 mg kg-1 Sedative activity in mice ChEMBL. 2876098
ED50 (functional) = 27.7 mg kg-1 Sedative activity in mice ChEMBL. 2876098
ED50 (functional) > 100 mg kg-1 Anticholinergic activity in mice. ChEMBL. 2876098
ED50 (functional) > 100 mg kg-1 Anticholinergic activity in mice. ChEMBL. 2876098
Relative activity (functional) < 0.14 Anticholinergic activity relative with respect to clozapine. ChEMBL. 2876098
Relative activity (functional) = 0.17 Sedative activity relative with respect to clozapine. ChEMBL. 2876098

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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