Detailed information for compound 1502668

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.407 | Formula: C20H22FN3
  • H donors: 0 H acceptors: 2 LogP: 2.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC1CCN(C1)CCC1=C(Cc2cnccn2)c2c(C1)cccc2
  • InChi: 1S/C20H22FN3/c21-17-6-10-24(14-17)9-5-16-11-15-3-1-2-4-19(15)20(16)12-18-13-22-7-8-23-18/h1-4,7-8,13,17H,5-6,9-12,14H2
  • InChiKey: ZMXXHEQIAQJFTR-UHFFFAOYSA-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 cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica fatty acid elongase, putative 0.0133 0.1135 1
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1025 1 1
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0494 0.0493
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.0494 0.1192
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0494 1
Trichomonas vaginalis set domain proteins, putative 0.0276 0.2556 1
Trypanosoma brucei heat shock protein 90, putative 0.0035 0.0163 0.7694
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.004 0.0212 0.0499
Toxoplasma gondii heat shock protein 90, putative 0.0035 0.0163 0.153
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0104 0.485
Echinococcus multilocularis heat shock protein 90 0.0035 0.0163 0.0212
Trypanosoma cruzi heat shock protein 85, putative 0.0035 0.0163 0.7694
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0028 0.0092 0.1828
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0157 0.0195
Brugia malayi Cytochrome P450 family protein 0.0019 0.0002 0.0007
Trypanosoma cruzi heat shock protein 90, putative 0.0021 0.0019 0.0834
Mycobacterium ulcerans heat shock protein 90 0.0028 0.0092 0.009
Loa Loa (eye worm) hypothetical protein 0.0054 0.0347 0.1554
Brugia malayi Endoplasmin precursor 0.0035 0.0163 0.0735
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.004 0.0212 0.0356
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1025 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0133 0.1135 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.004 0.0212 0.4266
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.004 0.0212 0.0356
Brugia malayi Pre-SET motif family protein 0.0243 0.2223 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0028 0.0092 0.5
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Trypanosoma cruzi Heat shock protein 83, putative 0.0035 0.0163 0.7694
Schistosoma mansoni endoplasmin 0.0035 0.0163 0.0176
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Loa Loa (eye worm) heat shock protein 90 0.0035 0.0163 0.0728
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1025 1 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.0002 0.0007
Giardia lamblia Heat shock protein HSP 90-alpha 0.0035 0.0163 0.5965
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.004 0.0212 0.0356
Entamoeba histolytica fatty acid elongase, putative 0.0133 0.1135 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0104 0.485
Echinococcus granulosus ubiquitin specific protease 41 0.004 0.0212 0.0356
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0157 0.0195
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.0494 1
Plasmodium vivax heat shock protein 86, putative 0.0035 0.0163 0.006
Echinococcus multilocularis heat shock protein 0.0035 0.0163 0.0212
Plasmodium falciparum heat shock protein 90 0.0035 0.0163 0.0136
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0145 0.0157
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0104 0.0076
Onchocerca volvulus 0.0054 0.0347 0.079
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.004 0.0212 1
Trichomonas vaginalis heat shock protein, putative 0.0028 0.0092 0.0255
Schistosoma mansoni endoplasmin 0.0035 0.0163 0.0176
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0494 1
Leishmania major hypothetical protein, conserved 0.0029 0.0104 0.2069
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1025 1 1
Trichomonas vaginalis heat shock protein, putative 0.0028 0.0092 0.0255
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.004 0.0212 0.0356
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0494 0.0493
Loa Loa (eye worm) hypothetical protein 0.0029 0.0104 0.0459
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0212 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0104 0.0076
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1025 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0212 1
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.0494 0.0406
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1025 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0133 0.1135 1
Trypanosoma cruzi heat shock protein 90, putative 0.0035 0.0163 0.7694
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0212 0.0729
Loa Loa (eye worm) endoplasmin 0.0035 0.0163 0.0728
Plasmodium vivax SET domain protein, putative 0.0035 0.0157 0.0054
Entamoeba histolytica fatty acid elongase, putative 0.0133 0.1135 1
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Brugia malayi hypothetical protein 0.0029 0.0104 0.0466
Echinococcus multilocularis ubiquitin specific protease 41 0.004 0.0212 0.0356
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.0494 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0494 0.0493
Echinococcus granulosus heat shock protein 0.0035 0.0163 0.0212
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.004 0.0212 0.0953
Echinococcus granulosus heat shock protein 90 0.0035 0.0163 0.0212
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Echinococcus multilocularis tumor protein p63 0.0368 0.3469 1
Trypanosoma cruzi heat shock protein 85, putative 0.0035 0.0163 0.7694
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.0494 0.1192
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Trypanosoma cruzi heat shock protein 85, putative 0.0028 0.0092 0.4284
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0243 0.2223 1
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Onchocerca volvulus 0.0276 0.2556 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1025 1 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0212 0.0729
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.004 0.0212 0.0729
Trichomonas vaginalis heat shock protein, putative 0.0035 0.0163 0.0538
Plasmodium vivax endoplasmin, putative 0.0035 0.0163 0.006
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Trypanosoma brucei heat shock protein 90, putative 0.0035 0.0163 0.7694
Loa Loa (eye worm) hypothetical protein 0.004 0.0212 0.0946
Loa Loa (eye worm) hypothetical protein 0.0035 0.0157 0.0701
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0157 0.1378
Trichomonas vaginalis heat shock protein, putative 0.0028 0.0092 0.0255
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0347 0.5624
Trypanosoma cruzi heat shock protein 85, putative 0.0035 0.0163 0.7694
Echinococcus granulosus tumor protein p63 0.0368 0.3469 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.004 0.0212 0.1615
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0104 0.485
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0157 0.0195
Brugia malayi heat shock protein 90 0.0035 0.0163 0.0735
Trypanosoma cruzi heat shock protein 90, putative 0.0028 0.0092 0.4284
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Schistosoma mansoni heat shock protein 0.0035 0.0163 0.0176
Schistosoma mansoni heat shock protein 0.0035 0.0163 0.0176
Trypanosoma brucei Heat shock protein 83, putative 0.0035 0.0163 0.7694
Brugia malayi Pre-SET motif family protein 0.0035 0.0157 0.0708
Trypanosoma brucei heat shock protein, putative 0.0035 0.0163 0.7694
Leishmania major heat shock protein 83-1 0.0035 0.0163 0.3282
Treponema pallidum heat shock protein 90 0.0028 0.0092 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.004 0.0212 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.004 0.0212 0.1615
Toxoplasma gondii heat shock protein HSP90 0.0035 0.0163 0.153

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % Displacement of labeled dofetilide from human ERG at 3 uM ChEMBL. 21232954
IC50 (ADMET) = 4293 nM Inhibition of CYP2D6 ChEMBL. 21232954
IC50 (ADMET) > 10000 nM Inhibition of CYP3A4 ChEMBL. 21232954
Ki (binding) = 10.5 nM Binding affinity to histamine H1 receptor ChEMBL. 21232954

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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