Detailed information for compound 317394

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.484 | Formula: C23H26FN5O
  • H donors: 2 H acceptors: 3 LogP: 4.72 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C(=O)N[C@@H]1CC[C@@H](CC1)Nc1nc2ccccc2c(n1)N(C)C
  • InChi: 1S/C23H26FN5O/c1-29(2)21-19-8-3-4-9-20(19)27-23(28-21)26-18-12-10-17(11-13-18)25-22(30)15-6-5-7-16(24)14-15/h3-9,14,17-18H,10-13H2,1-2H3,(H,25,30)(H,26,27,28)/t17-,18+
  • InChiKey: IESRGXWBZDJPLC-HDICACEKSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 2A Starlite/ChEMBL References
Homo sapiens melanin-concentrating hormone receptor 1 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
Schistosoma mansoni cytochrome P450 reductase 0.0029 0.2952 0.2952
Trypanosoma brucei DNA topoisomerase ii 0.005 0.7223 0.8127
Toxoplasma gondii DNA topoisomerase 2, putative 0.0064 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0029 0.2952 0.2441
Giardia lamblia DNA topoisomerase II 0.0061 0.9426 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0029 0.2952 0.268
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0046 0.6427 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.5723 0.5413
Chlamydia trachomatis DNA gyrase subunit B 0.0021 0.1279 0.1784
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0021 0.1279 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.2748 0.2222
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0029 0.2952 0.2297
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0029 0.2952 0.2441
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0029 0.2952 0.268
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0046 0.6427 0.5
Leishmania major DNA topoisomerase ii 0.0057 0.8692 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0057 0.8692 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0851 0.0187
Plasmodium vivax flavodoxin domain containing protein 0.0026 0.2276 0.1558
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0029 0.2952 0.268
Plasmodium falciparum DNA gyrase subunit B 0.0021 0.1279 0.0468
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0851 0.0187
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0064 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0064 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0851 0.0187
Loa Loa (eye worm) hypothetical protein 0.0043 0.5723 0.5413
Leishmania major cytochrome P450 reductase, putative 0.0026 0.2276 0.1818
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0046 0.6427 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0029 0.2952 0.2297
Schistosoma mansoni DNA topoisomerase II 0.0064 1 1
Leishmania major mitochondrial DNA topoisomerase II 0.005 0.7223 0.8127
Plasmodium vivax DNA topoisomerase II, putative 0.0064 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.0057 0.8692 1
Brugia malayi Probable DNA topoisomerase II 0.0064 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0021 0.1279 0.2039
Loa Loa (eye worm) hypothetical protein 0.0028 0.2748 0.2222
Giardia lamblia Hypothetical protein 0.0026 0.2276 0.1662
Leishmania major p450 reductase, putative 0.0029 0.2952 0.268
Loa Loa (eye worm) TOPoisomerase family member 0.0064 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0029 0.2952 0.268
Schistosoma mansoni ap endonuclease 0.0019 0.0851 0.0851
Trypanosoma cruzi DNA topoisomerase II, putative 0.0057 0.8692 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0057 0.8692 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0029 0.2952 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0029 0.2952 0.2441
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0029 0.2952 0.268
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.005 0.7223 0.8127
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0021 0.1279 1
Trypanosoma cruzi p450 reductase, putative 0.0029 0.2952 0.268
Plasmodium falciparum nitric oxide synthase, putative 0.0029 0.2952 0.2297
Loa Loa (eye worm) FAD binding domain-containing protein 0.0029 0.2952 0.2441
Plasmodium falciparum DNA topoisomerase 2 0.0064 1 1
Brugia malayi FAD binding domain containing protein 0.0029 0.2952 0.2441
Giardia lamblia Nitric oxide synthase, inducible 0.0026 0.2276 0.1662
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.005 0.7223 0.8127
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0026 0.2276 0.1558
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0029 0.2952 0.268
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0851 0.0187
Schistosoma mansoni ap endonuclease 0.0019 0.0851 0.0851
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0029 0.2952 0.268
Plasmodium vivax DNA gyrase subunit B, putative 0.0021 0.1279 0.0468
Chlamydia trachomatis DNA gyrase subunit B 0.0035 0.4056 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.2952 0.2441
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0064 1 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0064 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0029 0.2952 0.268
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0029 0.2952 0.2441
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0064 1 1
Brugia malayi flavodoxin family protein 0.0029 0.2952 0.2441
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0021 0.1279 0.0468
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0018 0.0676 0.0676
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0021 0.1279 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]-PYY as radioligand expressed in COS-1 cells; NE denotes not evaluated ChEMBL. 16002290
IC50 (binding) 0 nM Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]-PYY as radioligand expressed in COS-1 cells; NE denotes not evaluated ChEMBL. 16002290
IC50 (binding) = 9.5 nM Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells ChEMBL. 16002290
IC50 (binding) = 9.5 nM Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells ChEMBL. 16002290
IC50 (binding) = 130 nM Inhibitory activity against alpha-2A adrenergic receptor by using [3H]-MK912 as radioligand expressed in COS-1 cells ChEMBL. 16002290
IC50 (binding) = 130 nM Inhibitory activity against alpha-2A adrenergic receptor by using [3H]-MK912 as radioligand expressed in COS-1 cells ChEMBL. 16002290
Selectivity (binding) = 14 Selective ratio of the compound against Alpha2A adrenergic receptor to that of MCH ChEMBL. 16002290

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.