Detailed information for compound 1328195

Basic information

Technical information
  • TDR Targets ID: 1328195
  • Name: N-(3-chloro-4-fluorophenyl)-1,3,4,6,7,8,9,9a- octahydropyrido[2,1-c]pyrazine-2-carboxamide
  • MW: 311.782 | Formula: C15H19ClFN3O
  • H donors: 1 H acceptors: 1 LogP: 2.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN2C(C1)CCCC2)Nc1ccc(c(c1)Cl)F
  • InChi: 1S/C15H19ClFN3O/c16-13-9-11(4-5-14(13)17)18-15(21)20-8-7-19-6-2-1-3-12(19)10-20/h4-5,9,12H,1-3,6-8,10H2,(H,18,21)
  • InChiKey: TYLAFTNBROOXSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-chloro-4-fluoro-phenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c]pyrazine-2-carboxamide
  • E858-0023
  • NCGC00125794-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No 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 apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0889 0.3241 1
Schistosoma mansoni transcription factor LCR-F1 0.0109 0.0229 0.0459
Schistosoma mansoni topbp1 0.0061 0.0041 0.0082
Loa Loa (eye worm) hypothetical protein 0.0362 0.1205 0.1205
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0889 0.3241 1
Schistosoma mansoni hypothetical protein 0.0622 0.221 0.4421
Brugia malayi latrophilin 2 splice variant baaae 0.1344 0.5 0.5
Brugia malayi MH1 domain containing protein 0.0099 0.0191 0.0191
Brugia malayi hypothetical protein 0.0753 0.2716 0.2716
Mycobacterium ulcerans glutaminase 0.0273 0.0863 0.2568
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0889 0.3241 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0442 0.1515 1
Loa Loa (eye worm) MH2 domain-containing protein 0.018 0.0501 0.0501
Schistosoma mansoni Smad4 0.018 0.0501 0.1003
Schistosoma mansoni tar DNA-binding protein 0.1307 0.4859 0.9719
Onchocerca volvulus Mothers against decapentaplegic homolog 0.008 0.0117 0.0285
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0279 0.0887 0.1825
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0061 0.0041 0.0127
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0622 0.221 0.4549
Brugia malayi hypothetical protein 0.0285 0.0909 0.0909
Echinococcus granulosus smad 0.018 0.0501 0.1032
Schistosoma mansoni tar DNA-binding protein 0.1307 0.4859 0.9719
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0889 0.3241 1
Schistosoma mansoni topbp1 0.0061 0.0041 0.0082
Echinococcus granulosus mothers against decapentaplegic 2 0.008 0.0117 0.0242
Schistosoma mansoni glutaminase 0.0273 0.0863 0.1726
Echinococcus multilocularis mothers against decapentaplegic 6 0.008 0.0117 0.0242
Brugia malayi Smad1 0.018 0.0501 0.0501
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0622 0.221 0.4549
Brugia malayi MH1 domain containing protein 0.0099 0.0191 0.0191
Schistosoma mansoni smad1 5 8 and 0.018 0.0501 0.1003
Loa Loa (eye worm) hypothetical protein 0.0753 0.2716 0.2716
Entamoeba histolytica hypothetical protein 0.0109 0.0229 1
Schistosoma mansoni chromosome transmission fidelity factor 0.0061 0.0041 0.0082
Schistosoma mansoni hypothetical protein 0.0622 0.221 0.4421
Brugia malayi glutaminase DH11.1 0.0273 0.0863 0.0863
Loa Loa (eye worm) hypothetical protein 0.1966 0.7403 0.7403
Loa Loa (eye worm) MH1 domain-containing protein 0.008 0.0117 0.0117
Plasmodium falciparum replication factor C subunit 1, putative 0.0061 0.0041 0.0127
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0279 0.0887 0.1774
Brugia malayi MH1 domain containing protein 0.018 0.0501 0.0501
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0622 0.221 0.4549
Brugia malayi Pax transcription activation domain interacting protein 0.0061 0.0041 0.0041
Echinococcus multilocularis mothers against decapentaplegic 2 0.008 0.0117 0.0242
Brugia malayi RNA binding protein 0.1307 0.4859 0.4859
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0279 0.0887 0.1825
Onchocerca volvulus 0.0753 0.2716 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0109 0.0229 0.0472
Echinococcus multilocularis GPCR, family 2 0.0622 0.221 0.4549
Brugia malayi MH2 domain containing protein 0.008 0.0117 0.0117
Trichomonas vaginalis glutaminase, putative 0.0273 0.0863 1
Brugia malayi MH2 domain containing protein 0.018 0.0501 0.0501
Schistosoma mansoni peptidase Clp (S14 family) 0.0889 0.3241 0.6481
Schistosoma mansoni hypothetical protein 0.0109 0.0229 0.0459
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0279 0.0887 0.1825
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0061 0.0041 0.0272
Plasmodium falciparum ataxin-2 like protein, putative 0.0442 0.1515 0.4674
Loa Loa (eye worm) MH1 domain-containing protein 0.018 0.0501 0.0501
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0889 0.3241 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0622 0.221 0.221
Echinococcus multilocularis Smad4 0.018 0.0501 0.1032
Trypanosoma cruzi PAB1-binding protein , putative 0.0442 0.1515 1
Schistosoma mansoni smad1 5 8 and 0.018 0.0501 0.1003
Loa Loa (eye worm) nuclear factor I 0.0099 0.0191 0.0191
Loa Loa (eye worm) hypothetical protein 0.0061 0.0041 0.0041
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0889 0.3241 0.6669
Echinococcus multilocularis tar DNA binding protein 0.1307 0.4859 1
Brugia malayi hypothetical protein 0.0061 0.0041 0.0041
Brugia malayi topoisomerase 0.0061 0.0041 0.0041
Echinococcus granulosus peptidase Clp S14 family 0.0582 0.2058 0.4234
Plasmodium falciparum ataxin-2 like protein, putative 0.0442 0.1515 0.4674
Schistosoma mansoni hypothetical protein 0.0622 0.221 0.4421
Loa Loa (eye worm) hypothetical protein 0.0061 0.0041 0.0041
Leishmania major hypothetical protein, conserved 0.0442 0.1515 1
Brugia malayi Latrophilin receptor protein 2 0.0622 0.221 0.221
Brugia malayi Calcitonin receptor-like protein seb-1 0.1966 0.7403 0.7403
Toxoplasma gondii hypothetical protein 0.0306 0.099 0.3055
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0306 0.099 0.2965
Brugia malayi DKFZp564C0469 protein 0.0061 0.0041 0.0041
Schistosoma mansoni hypothetical protein 0.1344 0.5 1
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0.0041 0.0272
Trypanosoma cruzi FHA domain containing protein, putative 0.0061 0.0041 0.0272
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0889 0.3241 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0362 0.1205 0.4352
Brugia malayi N-terminal motif family protein 0.0362 0.1205 0.1205
Toxoplasma gondii ATPase, AAA family protein 0.0061 0.0041 0.0127
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0889 0.3241 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0889 0.3241 1
Entamoeba histolytica hypothetical protein 0.0109 0.0229 1
Loa Loa (eye worm) hypothetical protein 0.0442 0.1515 0.1515
Loa Loa (eye worm) transcription factor SMAD2 0.2638 1 1
Schistosoma mansoni smad 0.018 0.0501 0.1003
Loa Loa (eye worm) glutaminase 0.0273 0.0863 0.0863
Schistosoma mansoni tar DNA-binding protein 0.1307 0.4859 0.9719
Brugia malayi hypothetical protein 0.0061 0.0041 0.0041
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0279 0.0887 0.0887
Loa Loa (eye worm) hypothetical protein 0.008 0.0117 0.0117
Echinococcus granulosus mothers against decapentaplegic 6 0.008 0.0117 0.0242
Schistosoma mansoni smad1 5 8 and 0.018 0.0501 0.1003
Schistosoma mansoni tar DNA-binding protein 0.1307 0.4859 0.9719
Schistosoma mansoni Smad4 0.008 0.0117 0.0235
Loa Loa (eye worm) hypothetical protein 0.0061 0.0041 0.0041
Loa Loa (eye worm) Smad1 0.018 0.0501 0.0501
Plasmodium vivax replication factor C subunit 1, putative 0.0061 0.0041 0.0127
Echinococcus multilocularis peptidase Clp (S14 family) 0.0582 0.2058 0.4234
Loa Loa (eye worm) hypothetical protein 0.0061 0.0041 0.0041
Brugia malayi MH2 domain containing protein 0.018 0.0501 0.0501
Echinococcus granulosus tar DNA binding protein 0.1307 0.4859 1
Echinococcus granulosus GPCR family 2 0.0622 0.221 0.4549
Loa Loa (eye worm) hypothetical protein 0.0061 0.0041 0.0041
Brugia malayi Probable ClpP-like protease 0.0889 0.3241 0.3241
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0889 0.3241 1
Brugia malayi RNA recognition motif domain containing protein 0.1307 0.4859 0.4859
Loa Loa (eye worm) hypothetical protein 0.1344 0.5 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0279 0.0887 0.0887
Loa Loa (eye worm) hypothetical protein 0.0889 0.3241 0.3241
Schistosoma mansoni DNA ligase IV 0.0061 0.0041 0.0082
Brugia malayi hypothetical protein 0.0442 0.1515 0.1515
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0279 0.0887 0.1774
Loa Loa (eye worm) hypothetical protein 0.0099 0.0191 0.0191
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0582 0.2058 0.6303
Schistosoma mansoni Smad4 0.008 0.0117 0.0235
Entamoeba histolytica hypothetical protein 0.0109 0.0229 1
Brugia malayi TAR-binding protein 0.1307 0.4859 0.4859
Brugia malayi MH1 domain containing protein 0.018 0.0501 0.0501
Echinococcus multilocularis smad 0.018 0.0501 0.1032
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0198 0.0573 0.1179
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0061 0.0041 0.0041
Loa Loa (eye worm) MH2 domain-containing protein 0.2638 1 1
Schistosoma mansoni smad 0.008 0.0117 0.0235
Entamoeba histolytica hypothetical protein 0.0109 0.0229 1
Loa Loa (eye worm) glutaminase 2 0.0273 0.0863 0.0863
Schistosoma mansoni TGF-beta signal transducer Smad2 0.018 0.0501 0.1003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1966 0.7403 0.7403
Schistosoma mansoni hypothetical protein 0.0622 0.221 0.4421
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0.0041 0.0272
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0889 0.3241 0.6669
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0582 0.2058 1
Loa Loa (eye worm) MH2 domain-containing protein 0.008 0.0117 0.0117
Echinococcus granulosus replication factor c subunit 1 0.0061 0.0041 0.0085
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0306 0.099 0.3055
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0198 0.0573 0.1179
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0889 0.3241 1
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0061 0.0041 0.0272
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1966 0.7403 0.7403
Echinococcus multilocularis replication factor c subunit 1 0.0061 0.0041 0.0085
Echinococcus granulosus Smad4 0.018 0.0501 0.1032
Echinococcus multilocularis nibrin 0.0061 0.0041 0.0085
Loa Loa (eye worm) RNA binding protein 0.1307 0.4859 0.4859
Loa Loa (eye worm) hypothetical protein 0.0622 0.221 0.221
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0279 0.0887 0.1774
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0109 0.0229 0.0472
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0622 0.221 0.4549
Echinococcus granulosus mothers against decapentaplegic 5 0.018 0.0501 0.1032
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0889 0.3241 1
Schistosoma mansoni hypothetical protein 0.0198 0.0573 0.1146
Echinococcus granulosus TGF beta signal transducer SmadC 0.018 0.0501 0.1032
Plasmodium vivax ataxin-2 like protein, putative 0.0442 0.1515 0.4674
Toxoplasma gondii LsmAD domain-containing protein 0.0442 0.1515 0.4674
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0622 0.221 0.221
Brugia malayi hypothetical protein 0.0109 0.0229 0.0229
Echinococcus granulosus nibrin 0.0061 0.0041 0.0085
Loa Loa (eye worm) TAR-binding protein 0.1307 0.4859 0.4859
Trypanosoma brucei PAB1-binding protein , putative 0.0442 0.1515 1
Schistosoma mansoni tar DNA-binding protein 0.1307 0.4859 0.9719
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0582 0.2058 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0306 0.099 0.2965
Loa Loa (eye worm) hypothetical protein 0.0061 0.0041 0.0041
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1307 0.4859 0.4859
Giardia lamblia Replication factor C, subunit 1 0.0061 0.0041 0.5
Brugia malayi mothers against decapentaplegic homolog 3 0.008 0.0117 0.0117
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0306 0.099 0.3055
Echinococcus multilocularis mothers against decapentaplegic 5 0.018 0.0501 0.1032
Echinococcus multilocularis TGF beta signal transducer SmadC 0.018 0.0501 0.1032
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0279 0.0887 0.1825

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

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

No literature references available for this target.

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