Detailed information for compound 1452188

Basic information

Technical information
  • TDR Targets ID: 1452188
  • Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dime thylpyridine-3-carbonitrile
  • MW: 310.369 | Formula: C18H19FN4
  • H donors: 0 H acceptors: 2 LogP: 3.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(C)cc(nc1N1CCN(CC1)c1ccc(cc1)F)C
  • InChi: 1S/C18H19FN4/c1-13-11-14(2)21-18(17(13)12-20)23-9-7-22(8-10-23)16-5-3-15(19)4-6-16/h3-6,11H,7-10H2,1-2H3
  • InChiKey: ZIPRQFAAHFNVBR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dimethyl-pyridine-3-carbonitrile
  • 2-[4-(4-fluorophenyl)-1-piperazinyl]-4,6-dimethyl-3-pyridinecarbonitrile
  • 2-[4-(4-fluorophenyl)piperazin-1-yl]-4,6-dimethyl-nicotinonitrile
  • 2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-4,6-dimethyl-nicotinonitrile
  • BAS 09858044
  • STOCK2S-76539

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans glutaminase 0.0268 0.0752 0.2391
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0185 0.0438 0.0987
Toxoplasma gondii hypothetical protein 0.031 0.0912 0.2899
Brugia malayi MH1 domain containing protein 0.0185 0.0437 0.0437
Brugia malayi RNA binding protein 0.124 0.4436 0.4436
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.031 0.0912 0.2899
Onchocerca volvulus 0.0455 0.146 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0125 0.0125
Plasmodium falciparum ataxin-2 like protein, putative 0.0412 0.1298 0.4128
Schistosoma mansoni tar DNA-binding protein 0.124 0.4436 0.95
Schistosoma mansoni tar DNA-binding protein 0.124 0.4436 0.95
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0603 0.2021 0.4555
Trypanosoma brucei PAB1-binding protein , putative 0.0412 0.1298 1
Entamoeba histolytica hypothetical protein 0.0149 0.0304 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0899 0.3145 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0412 0.1298 0.4128
Echinococcus multilocularis smad 0.0185 0.0437 0.0986
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.019 0.0459 0.1034
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0185 0.0437 0.0937
Schistosoma mansoni hypothetical protein 0.0603 0.2021 0.4327
Echinococcus granulosus TGF beta signal transducer SmadC 0.0185 0.0437 0.0986
Trichomonas vaginalis glutaminase, putative 0.0268 0.0752 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0603 0.2021 0.2021
Schistosoma mansoni tar DNA-binding protein 0.124 0.4436 0.95
Loa Loa (eye worm) Smad1 0.0185 0.0437 0.0437
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1904 0.6952 0.6952
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0899 0.3145 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.019 0.0459 0.1034
Brugia malayi hypothetical protein 0.0455 0.146 0.146
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0899 0.3145 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.031 0.0912 0.2899
Brugia malayi MH1 domain containing protein 0.0102 0.0125 0.0125
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.019 0.0459 0.1034
Echinococcus granulosus peptidase Clp S14 family 0.0589 0.1971 0.4443
Brugia malayi Calcitonin receptor-like protein seb-1 0.1904 0.6952 0.6952
Echinococcus granulosus smad 0.0185 0.0437 0.0986
Brugia malayi mothers against decapentaplegic homolog 3 0.0082 0.0051 0.0051
Entamoeba histolytica hypothetical protein 0.0149 0.0304 1
Loa Loa (eye worm) transcription factor SMAD2 0.2709 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0185 0.0437 0.0437
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.019 0.0459 0.0459
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.124 0.4436 0.4436
Schistosoma mansoni hypothetical protein 0.0185 0.0438 0.0938
Schistosoma mansoni smad 0.0082 0.0051 0.0108
Loa Loa (eye worm) hypothetical protein 0.0455 0.146 0.146
Entamoeba histolytica hypothetical protein 0.0149 0.0304 1
Echinococcus multilocularis geminin 0.0205 0.0513 0.1157
Leishmania major hypothetical protein, conserved 0.0412 0.1298 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0149 0.0304 0.0685
Schistosoma mansoni tar DNA-binding protein 0.124 0.4436 0.95
Schistosoma mansoni hypothetical protein 0.1302 0.4669 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0899 0.3145 1
Schistosoma mansoni hypothetical protein 0.0205 0.0513 0.1099
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0899 0.3145 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0899 0.3145 1
Echinococcus multilocularis tar DNA binding protein 0.124 0.4436 1
Schistosoma mansoni smad1 5 8 and 0.0185 0.0437 0.0937
Brugia malayi Latrophilin receptor protein 2 0.0603 0.2021 0.2021
Giardia lamblia Replication factor C, subunit 1 0.0069 0 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0589 0.1971 0.5
Echinococcus multilocularis mothers against decapentaplegic 6 0.0082 0.0051 0.0114
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.019 0.0459 0.1034
Schistosoma mansoni smad1 5 8 and 0.0185 0.0437 0.0937
Loa Loa (eye worm) MH2 domain-containing protein 0.0082 0.0051 0.0051
Echinococcus granulosus tar DNA binding protein 0.124 0.4436 1
Loa Loa (eye worm) nuclear factor I 0.0102 0.0125 0.0125
Loa Loa (eye worm) TAR-binding protein 0.124 0.4436 0.4436
Brugia malayi hypothetical protein 0.0266 0.0745 0.0745
Schistosoma mansoni Smad4 0.0082 0.0051 0.0108
Brugia malayi MH2 domain containing protein 0.0185 0.0437 0.0437
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.019 0.0459 0.0983
Loa Loa (eye worm) hypothetical protein 0.0412 0.1298 0.1298
Loa Loa (eye worm) MH2 domain-containing protein 0.2709 1 1
Loa Loa (eye worm) hypothetical protein 0.0899 0.3145 0.3145
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0354 0.108 0.7397
Entamoeba histolytica hypothetical protein 0.0149 0.0304 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0899 0.3145 1
Brugia malayi Probable ClpP-like protease 0.0899 0.3145 0.3145
Loa Loa (eye worm) hypothetical protein 0.0354 0.108 0.108
Loa Loa (eye worm) hypothetical protein 0.1302 0.4669 0.4669
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1904 0.6952 0.6952
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.031 0.0912 0.2899
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.031 0.0912 0.2899
Toxoplasma gondii LsmAD domain-containing protein 0.0412 0.1298 0.4128
Schistosoma mansoni hypothetical protein 0.0603 0.2021 0.4327
Echinococcus granulosus GPCR family 2 0.0603 0.2021 0.4555
Echinococcus granulosus mothers against decapentaplegic 2 0.0082 0.0051 0.0114
Plasmodium vivax ataxin-2 like protein, putative 0.0412 0.1298 0.4128
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0589 0.1971 0.5
Schistosoma mansoni smad1 5 8 and 0.0185 0.0437 0.0937
Brugia malayi hypothetical protein 0.0149 0.0304 0.0304
Echinococcus multilocularis mothers against decapentaplegic 2 0.0082 0.0051 0.0114
Brugia malayi TAR-binding protein 0.124 0.4436 0.4436
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0899 0.3145 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0185 0.0437 0.0986
Echinococcus multilocularis peptidase Clp (S14 family) 0.0589 0.1971 0.4443
Trypanosoma cruzi PAB1-binding protein , putative 0.0412 0.1298 1
Brugia malayi Smad1 0.0185 0.0437 0.0437
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0899 0.3145 0.7089
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.019 0.0459 0.0459
Brugia malayi hypothetical protein 0.0412 0.1298 0.1298
Loa Loa (eye worm) glutaminase 2 0.0268 0.0752 0.0752
Schistosoma mansoni transcription factor LCR-F1 0.0149 0.0304 0.0651
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0899 0.3145 1
Schistosoma mansoni smad 0.0185 0.0437 0.0937
Loa Loa (eye worm) hypothetical protein 0.0603 0.2021 0.2021
Loa Loa (eye worm) MH1 domain-containing protein 0.0185 0.0437 0.0437
Echinococcus multilocularis GPCR, family 2 0.0603 0.2021 0.4555
Brugia malayi glutaminase DH11.1 0.0268 0.0752 0.0752
Brugia malayi MH1 domain containing protein 0.0102 0.0125 0.0125
Brugia malayi RNA recognition motif domain containing protein 0.124 0.4436 0.4436
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0082 0.0051 0.0347
Schistosoma mansoni hypothetical protein 0.0603 0.2021 0.4327
Echinococcus multilocularis mothers against decapentaplegic 5 0.0185 0.0437 0.0986
Loa Loa (eye worm) hypothetical protein 0.0082 0.0051 0.0051
Schistosoma mansoni hypothetical protein 0.0205 0.0513 0.1099
Schistosoma mansoni Smad4 0.0082 0.0051 0.0108
Loa Loa (eye worm) hypothetical protein 0.1904 0.6952 0.6952
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.019 0.0459 0.0983
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0603 0.2021 0.4555
Echinococcus granulosus Smad4 0.0185 0.0437 0.0986
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0603 0.2021 0.4555
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0149 0.0304 0.0685
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0185 0.0438 0.0987
Loa Loa (eye worm) MH1 domain-containing protein 0.0082 0.0051 0.0051
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.019 0.0459 0.0983
Schistosoma mansoni hypothetical protein 0.0603 0.2021 0.4327
Echinococcus multilocularis Smad4 0.0185 0.0437 0.0986
Schistosoma mansoni tar DNA-binding protein 0.124 0.4436 0.95
Echinococcus granulosus mothers against decapentaplegic 5 0.0185 0.0437 0.0986
Echinococcus granulosus mothers against decapentaplegic 6 0.0082 0.0051 0.0114
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0899 0.3145 0.7089
Loa Loa (eye worm) glutaminase 0.0268 0.0752 0.0752
Brugia malayi MH2 domain containing protein 0.0082 0.0051 0.0051
Schistosoma mansoni glutaminase 0.0268 0.0752 0.1611
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0589 0.1971 0.6268
Brugia malayi MH2 domain containing protein 0.0185 0.0437 0.0437
Loa Loa (eye worm) RNA binding protein 0.124 0.4436 0.4436
Brugia malayi MH1 domain containing protein 0.0185 0.0437 0.0437
Trypanosoma cruzi PAB1-binding protein , putative 0.0412 0.1298 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0899 0.3145 1
Echinococcus granulosus geminin 0.0205 0.0513 0.1157
Schistosoma mansoni hypothetical protein 0.0149 0.0304 0.0651
Brugia malayi latrophilin 2 splice variant baaae 0.1302 0.4669 0.4669
Loa Loa (eye worm) latrophilin receptor protein 2 0.0603 0.2021 0.2021
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0603 0.2021 0.4555
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0899 0.3145 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0899 0.3145 0.6735
Schistosoma mansoni Smad4 0.0185 0.0437 0.0937
Brugia malayi N-terminal motif family protein 0.0354 0.108 0.108

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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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