Detailed information for compound 1437690

Basic information

Technical information
  • TDR Targets ID: 1437690
  • Name: 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]- 6,7,8-trifluoro-1H-quinolin-4-one
  • MW: 378.656 | Formula: C15H5ClF6N2O
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(cnc1c1cnc2c(c1O)cc(c(c2F)F)F)C(F)(F)F
  • InChi: 1S/C15H5ClF6N2O/c16-8-1-5(15(20,21)22)3-23-12(8)7-4-24-13-6(14(7)25)2-9(17)10(18)11(13)19/h1-4H,(H,24,25)
  • InChiKey: HGNKLVTXYITZSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-6,7,8-trifluoro-1H-quinolin-4-one
  • 3-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-6,7,8-trifluoro-4-quinolone
  • 7X-0825
  • 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,7,8-trifluoro-4(1H)-quinolinone
  • MLS000544957
  • SMR000126714

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 5 (sodium/choline cotransporter), member 7 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum IPR001734,Na+/solute symporter,domain-containing Get druggable targets OG5_131601 All targets in OG5_131601
Schistosoma mansoni high-affinity choline transporter Get druggable targets OG5_131601 All targets in OG5_131601
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus high affinity choline transporter 1 Get druggable targets OG5_131601 All targets in OG5_131601
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131601 All targets in OG5_131601
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GH02984p Get druggable targets OG5_131601 All targets in OG5_131601
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum High affinity choline transporter 1, putative Get druggable targets OG5_131601 All targets in OG5_131601
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 tuberculosis Probable membrane bound polyketide synthase Pks6 0.1076 0.7562 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0589 0.3447 0.4329
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0226 0.0384 0.0108
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0672 0.4155 0.4782
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0181 0 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.072 0.4555 0.6023
Onchocerca volvulus 0.1253 0.9058 0.9285
Toxoplasma gondii type I fatty acid synthase, putative 0.0764 0.4933 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0476 0.2495 0.3299
Mycobacterium tuberculosis Probable thioesterase TesA 0.06 0.3541 0.4459
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0467 0.2419 0.4903
Loa Loa (eye worm) hypothetical protein 0.042 0.202 0.2325
Toxoplasma gondii type I fatty acid synthase, putative 0.0512 0.2802 0.5682
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0764 0.4933 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1076 0.7562 1
Mycobacterium ulcerans thioesterase TesA 0.06 0.3541 0.4682
Trichomonas vaginalis conserved hypothetical protein 0.0217 0.0306 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.072 0.4555 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0698 0.4368 0.5599
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0698 0.4368 0.5599
Loa Loa (eye worm) acyl carrier protein 0.0331 0.127 0.1462
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0764 0.4933 0.6522
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0181 0 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.072 0.4555 0.581
Mycobacterium leprae Polyketide synthase Pks13 0.1076 0.7562 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.072 0.4555 0.5856
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0181 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0517 0.2842 0.3495
Mycobacterium ulcerans fatty acid synthase Fas 0.0226 0.0384 0.0508
Brugia malayi Methyltransferase-like protein 4 0.0217 0.0306 0.0306
Leishmania major hypothetical protein, conserved 0.0217 0.0306 1
Brugia malayi GH02984p 0.042 0.202 0.202
Mycobacterium ulcerans polyketide synthase MbtD 0.0221 0.0343 0.0454
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.072 0.4555 0.5856
Loa Loa (eye worm) hypothetical protein 0.1209 0.869 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.072 0.4555 0.5856
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.072 0.4555 0.581
Mycobacterium leprae Probable polyketide synthase Pks1 0.0764 0.4933 0.6337
Schistosoma mansoni hypothetical protein 0.0205 0.0203 0.1003
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0476 0.2495 0.2941
Mycobacterium ulcerans polyketide synthase Pks9 0.0476 0.2495 0.3299
Mycobacterium ulcerans polyketide synthase 0.0764 0.4933 0.6522
Echinococcus granulosus high affinity choline transporter 1 0.042 0.202 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0579 0.3367 0.4452
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0764 0.4933 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.072 0.4555 0.6023
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0181 0 0.5
Brugia malayi AMP-binding enzyme family protein 0.0672 0.4155 0.4155
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.072 0.4555 0.4555
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0247 0.0564 0.0356
Mycobacterium ulcerans Type I modular polyketide synthase 0.072 0.4555 0.6023
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0291 0.0933 0.0864
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0764 0.4933 0.6376
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0764 0.4933 0.6522
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0579 0.3367 0.4452
Echinococcus granulosus geminin 0.0205 0.0203 0.1003
Schistosoma mansoni methyltransferase-related 0.0217 0.0306 0.1512
Loa Loa (eye worm) hypothetical protein 0.0403 0.1881 0.2164
Mycobacterium ulcerans thioesterase 0.06 0.3541 0.4682
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0181 0 0.5
Mycobacterium ulcerans polyketide synthase 0.072 0.4555 0.6023
Onchocerca volvulus Fatty acid synthase homolog 0.1297 0.9436 1
Brugia malayi AMP-binding enzyme family protein 0.0221 0.0343 0.0343
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0409 0.1931 0.224
Mycobacterium ulcerans polyketide synthase Pks13 0.1076 0.7562 1
Giardia lamblia Methyltransferase like 2 0.0217 0.0306 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0181 0 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0364 0.1547 0.3136
Echinococcus multilocularis high affinity choline transporter 1 0.042 0.202 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0181 0 0.5
Echinococcus multilocularis geminin 0.0205 0.0203 0.1003
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0764 0.4933 0.6376
Schistosoma mansoni hypothetical protein 0.0205 0.0203 0.1003
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0579 0.3367 0.4155
Loa Loa (eye worm) fatty acid synthase 0.071 0.4474 0.5149
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0764 0.4933 0.6376
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0672 0.4155 0.5305
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.06 0.3541 0.4398
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0221 0.0343 0.0052
Schistosoma mansoni high-affinity choline transporter 0.042 0.202 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 8.7096359 uM PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222] ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 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) 20.5962 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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