Detailed information for compound 22178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 249.352 | Formula: C14H23N3O
  • H donors: 0 H acceptors: 1 LogP: 2.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(COc1cccc(n1)N1CCN(CC1)C)C
  • InChi: 1S/C14H23N3O/c1-12(2)11-18-14-6-4-5-13(15-14)17-9-7-16(3)8-10-17/h4-6,12H,7-11H2,1-3H3
  • InChiKey: KFLQUSLBERJMQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Treponema pallidum fructose-bisphosphate aldolase 0.0347 0.0263 1
Plasmodium vivax plasmepsin V, putative 0.0445 0.0343 0.225
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0347 0.0263 1
Trypanosoma brucei lanosterol synthase 0.0073 0.0039 0.0039
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.0017 0.0583
Echinococcus granulosus histone acetyltransferase KAT2B 0.0167 0.0116 0.0314
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0099 0.006 0.0103
Toxoplasma gondii aspartyl protease ASP1 0.1883 0.1517 1
Schistosoma mansoni hypothetical protein 0.3826 0.3103 0.6868
Echinococcus granulosus L aminoadipate semialdehyde 0.0099 0.006 0.0132
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0347 0.0263 1
Trypanosoma brucei unspecified product 0.0041 0.0013 0.0013
Trypanosoma cruzi squalene monooxygenase, putative 0.0571 0.0446 0.0427
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0066 0.0034 0.0095
Mycobacterium ulcerans DNA polymerase IV 0.0049 0.0019 0.0055
Plasmodium falciparum plasmepsin VIII, putative 0.0445 0.0343 0.225
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Loa Loa (eye worm) hypothetical protein 0.0445 0.0343 0.1077
Schistosoma mansoni memapsin-2 (A01 family) 0.0445 0.0343 0.0732
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0048 0.0019 0.011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Plasmodium falciparum plasmepsin VI 0.1883 0.1517 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0066 0.0034 0.0095
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0066 0.0034 0.0207
Echinococcus granulosus microtubule associated protein 2 0.082 0.0649 0.2042
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.017 0.0118 0.0374
Plasmodium vivax aspartyl protease, putative 0.0445 0.0343 0.225
Brugia malayi Eukaryotic aspartyl protease family protein 0.0445 0.0343 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0021 0.0123
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0066 0.0034 0.0095
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Trypanosoma brucei DNA polymerase IV, putative 0.0049 0.0019 0.0019
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0066 0.0034 0.0095
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.0017 0.01
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0445 0.0343 0.1077
Trypanosoma brucei squalene monooxygenase, putative 0.0571 0.0446 0.0446
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0066 0.0034 0.0077
Loa Loa (eye worm) aspartic protease BmAsp-2 0.1883 0.1517 0.4872
Loa Loa (eye worm) hypothetical protein 0.3826 0.3103 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0065 0.0179
Leishmania major lanosterol synthase, putative 0.0055 0.0024 0.0024
Echinococcus multilocularis L aminoadipate semialdehyde 0.0099 0.006 0.0132
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Brugia malayi hypothetical protein 0.0105 0.0065 0.166
Echinococcus multilocularis Squalene phytoene synthase 0.3826 0.3103 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0172 0.012 0.0327
Plasmodium falciparum plasmepsin V 0.0445 0.0343 0.225
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0066 0.0034 0.0095
Echinococcus granulosus tachykinin peptides receptor 99D 0.0299 0.0224 0.0662
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0021 0.001
Mycobacterium ulcerans phytoene synthase, CrtB 0.3826 0.3103 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0065 0.0179
Plasmodium vivax aspartyl protease, putative 0.0445 0.0343 0.225
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0066 0.0034 0.0717
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0073 0.0039 0.0125
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0021 0.001
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.3826 0.3103 1
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0002 0.0002
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0066 0.0034 0.0046
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0013 0.0013
Trypanosoma brucei DNA polymerase IV, putative 0.0049 0.0019 0.0019
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0066 0.0034 0.0046
Loa Loa (eye worm) aspartyl protease 6 0.0445 0.0343 0.1077
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0066 0.0034 0.0095
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0172 0.012 0.0237
Loa Loa (eye worm) hypothetical protein 0.0445 0.0343 0.1077
Giardia lamblia Fructose-bisphosphate aldolase 0.0347 0.0263 1
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.0017 0.0664
Loa Loa (eye worm) hypothetical protein 0.1883 0.1517 0.4872
Plasmodium falciparum plasmepsin IV 0.1883 0.1517 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0002 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.017 0.0118 0.038
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0021 0.0005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Plasmodium falciparum plasmepsin II 0.1883 0.1517 1
Leishmania major hypothetical protein, conserved 0.3826 0.3103 0.3103
Plasmodium falciparum plasmepsin I 0.1883 0.1517 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.1883 0.1517 0.4856
Schistosoma mansoni eyes absent homolog 0.0105 0.0065 0.0114
Leishmania major farnesyltransferase beta subunit 0.0066 0.0034 0.0034
Trypanosoma cruzi protein farnesyltransferase, putative 0.0066 0.0034 0.0014
Trypanosoma cruzi squalene synthase, putative 1.2275 1 1
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.3826 0.3103 1
Schistosoma mansoni cathepsin D (A01 family) 0.5552 0.4512 1
Plasmodium falciparum plasmepsin VII 0.0445 0.0343 0.225
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0066 0.0034 0.0044
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.001 0.001
Mycobacterium ulcerans DNA polymerase IV 0.0049 0.0019 0.0055
Trypanosoma cruzi protein farnesyltransferase, putative 0.0066 0.0034 0.0014
Trypanosoma cruzi lanosterol synthase, putative 0.0073 0.0039 0.0019
Trypanosoma cruzi phytoene synthase, putative 0.3826 0.3103 0.3089
Plasmodium vivax aspartyl proteinase, putative 0.1883 0.1517 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Schistosoma mansoni cathepsin D (A01 family) 0.5552 0.4512 1
Loa Loa (eye worm) acetyltransferase 0.0172 0.012 0.0357
Onchocerca volvulus 0.0445 0.0343 0.0929
Loa Loa (eye worm) hypothetical protein 0.0099 0.006 0.0163
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0445 0.0343 0.225
Brugia malayi acetyltransferase, GNAT family protein 0.0172 0.012 0.3314
Schistosoma mansoni microtubule-associated protein tau 0.082 0.0649 0.1412
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.017 0.0118 1
Trypanosoma cruzi squalene monooxygenase, putative 0.0571 0.0446 0.0427
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.1883 0.1517 1
Trypanosoma brucei squalene synthase, putative 1.2275 1 1
Toxoplasma gondii aspartyl protease ASP3 0.0445 0.0343 0.225
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0066 0.0034 0.0207
Echinococcus multilocularis microtubule associated protein 2 0.082 0.0649 0.2042
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0066 0.0034 0.0034
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0299 0.0224 0.0662
Plasmodium falciparum plasmepsin III 0.0445 0.0343 0.225
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0099 0.006 0.1515
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0347 0.0263 0.1628
Brugia malayi Pepsin A precursor 0.0445 0.0343 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0002 0.5
Giardia lamblia Prenyltransferase 0.0066 0.0034 0.1277
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0021 0.0123
Trypanosoma cruzi lanosterol synthase, putative 0.0073 0.0039 0.0019
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0066 0.0034 0.1202
Leishmania major squalene monooxygenase-like protein 0.0571 0.0446 0.0446
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0021 0.0123
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Echinococcus granulosus Squalene phytoene synthase 0.3826 0.3103 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0002 0.0007
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0066 0.0034 0.0207
Brugia malayi aspartic protease BmAsp-1, identical 0.0445 0.0343 1
Brugia malayi hypothetical protein 0.0445 0.0343 1
Plasmodium falciparum plasmepsin X 0.0445 0.0343 0.225
Plasmodium falciparum plasmepsin IX 0.0445 0.0343 0.225
Brugia malayi aspartic protease BmAsp-2, identical 0.0445 0.0343 1
Onchocerca volvulus 0.0445 0.0343 0.0929
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.1883 0.1517 0.3341
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.1883 0.1517 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0037 0.001 0.001
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0445 0.0343 0.0732
Toxoplasma gondii aspartyl protease 0.0445 0.0343 0.225
Trypanosoma cruzi squalene synthase, putative 1.2275 1 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0.0002 0.0002
Brugia malayi hypothetical protein 0.0445 0.0343 1
Plasmodium vivax aspartyl protease, putative 0.0445 0.0343 0.225
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.1883 0.1517 0.4856
Plasmodium vivax aspartyl proteinase, putative 0.0445 0.0343 0.225
Trypanosoma brucei DNA polymerase kappa, putative 0.0049 0.0019 0.0019
Plasmodium vivax plasmepsin IV, putative 0.1883 0.1517 1

Activities

Activity type Activity value Assay description Source Reference
MAD (functional) = 30 mg kg-1 Anticonvulsant activity expressed as minimum ataxic dose (MAD) at which mice fell off inverted screen at 30 min post administration ChEMBL. 3599026
MAD (functional) = 30 mg kg-1 Anticonvulsant activity expressed as minimum ataxic dose (MAD) at which mice fell off inverted screen at 30 min post administration ChEMBL. 3599026
MED (functional) = 30 mg kg-1 Anticonvulsant activity expressed as minimum effective dose (MED) against tonic extension produced by maximal electroshock (MES) at 30 min post administration in mice ChEMBL. 3599026
MED (functional) = 30 mg kg-1 Anticonvulsant activity expressed as minimum effective dose (MED) against tonic extension produced by maximal electroshock (MES) at 30 min post administration in mice ChEMBL. 3599026

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.