Detailed information for compound 1699930

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.73 | Formula: C14H14ClF2N3O
  • H donors: 1 H acceptors: 2 LogP: 2.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1c(C)cnn1C)NCc1ccc(c(c1Cl)F)F
  • InChi: 1S/C14H14ClF2N3O/c1-8-6-19-20(2)11(8)5-12(21)18-7-9-3-4-10(16)14(17)13(9)15/h3-4,6H,5,7H2,1-2H3,(H,18,21)
  • InChiKey: QASWZDSCRADHQA-UHFFFAOYSA-N  

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 purinergic receptor P2X, ligand-gated ion channel, 7 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.1725 0.3739
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.1725 0.5
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0043 0.4614 1
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.1725 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.1725 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.5338 1
Toxoplasma gondii type I fatty acid synthase, putative 0.002 0.1555 0.3708
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.1725 0.2423
Mycobacterium ulcerans thioesterase TesA 0.0024 0.2029 0.4398
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0029 0.2681 0.2145
Mycobacterium leprae Polyketide synthase Pks13 0.0043 0.4614 1
Echinococcus granulosus p2X purinoceptor 4 0.0082 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.1725 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.2681 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.2924 0.6337
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.1725 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0043 0.4614 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.003 0.2924 0.6337
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0027 0.2424 0.5254
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.003 0.2924 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.2681 0.581
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.1725 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0019 0.1357 0.2941
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.1725 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.1725 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0024 0.2029 0.4398
Mycobacterium leprae Probable polyketide synthase Pks1 0.003 0.2924 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.1917 0.4155
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Mycobacterium ulcerans polyketide synthase 0.003 0.2924 0.6337
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0019 0.1308 0.2574
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.2681 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.003 0.2924 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.002 0.158 0.3424
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0027 0.2424 0.3889
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0016 0.0994 0.2155
Toxoplasma gondii exonuclease III APE 0.0022 0.1725 0.4492
Mycobacterium ulcerans polyketide synthase 0.0029 0.2681 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.0043 0.4614 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0029 0.2681 0.581
Onchocerca volvulus 0.005 0.5575 0.9285
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0029 0.2681 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.1917 0.4155
Mycobacterium ulcerans polyketide synthase Pks9 0.0019 0.1357 0.2941
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Loa Loa (eye worm) fatty acid synthase 0.0028 0.2629 0.4318
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.1725 0.3739
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.2681 0.581
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Onchocerca volvulus Fatty acid synthase homolog 0.0051 0.5818 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.003 0.2924 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0029 0.2681 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0023 0.1969 0.4267
Echinococcus granulosus p2X purinoceptor 4 0.0082 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.1725 0.5
Mycobacterium ulcerans thioesterase 0.0024 0.2029 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0028 0.2561 0.5551
Loa Loa (eye worm) hypothetical protein 0.0016 0.0962 0.0823
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0019 0.1357 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0353 0.0765
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.1725 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.1725 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.003 0.2924 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0029 0.2681 0.581
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.003 0.2924 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0028 0.2561 0.5551
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0024 0.2029 0.4398
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.1725 0.5
Brugia malayi AMP-binding enzyme family protein 0.0027 0.2424 0.1569
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0023 0.1917 0.4155
Toxoplasma gondii type I fatty acid synthase, putative 0.003 0.2924 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0029 0.2681 0.581
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0116 0.0251
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0054 0.6181 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.5 SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860 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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