Detailed information for compound 230026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.815 | Formula: C18H18ClN4O-
  • H donors: 0 H acceptors: 3 LogP: 2.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1cccnc1)N1CCN(CC1)C(=O)c1ccccc1.[Cl-]
  • InChi: 1S/C18H18N4O.ClH/c19-13-17(16-7-4-8-20-14-16)21-9-11-22(12-10-21)18(23)15-5-2-1-3-6-15;/h1-8,14,17H,9-12H2;1H/p-1
  • InChiKey: FTMWOWRAKZTIRL-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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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
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0428 0.0425
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0022 0.0474 0.058
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1441 0.135
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0018 0.0328 0.0503
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0428 0.042
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.0657 0.0649
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0064 0.1878 0.1876
Loa Loa (eye worm) dihydrofolate reductase 0.0242 0.7928 0.7896
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0008 0.0008 0.0007
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.1878 0.6566
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.1878 0.1871
Mycobacterium tuberculosis Probable thioesterase TesA 0.0023 0.0501 0.0628
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.0657 0.0649
Brugia malayi Dihydrofolate reductase 0.0242 0.7928 0.7927
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0428 0.0425
Loa Loa (eye worm) hypothetical protein 0.0046 0.1293 0.116
Mycobacterium leprae Polyketide synthase Pks13 0.0041 0.112 0.1396
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0018 0.034 0.0331
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0242 0.7928 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0092 0.2859 1
Brugia malayi ImpB/MucB/SamB family protein 0.005 0.1404 0.1402
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0009 0.0015 0.0015
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0029 0.0715 0.0899
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0028 0.0657 0.0825
Mycobacterium ulcerans glutaminase 0.0303 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0446 0.0025
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0446 0.0854
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0446 0.056
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.0904 0.1958
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0027 0.0628 0.0789
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0092 0.2859 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.1441 0.1309
Trichomonas vaginalis glutaminase, putative 0.0303 1 1
Schistosoma mansoni DNA polymerase eta 0.005 0.1404 0.1402
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1441 0.135
Echinococcus multilocularis dihydrofolate reductase 0.0242 0.7928 1
Brugia malayi AMP-binding enzyme family protein 0.0008 0.0008 0.0006
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0446 0.0444
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0428 0.0784
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0064 0.1878 0.2366
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Toxoplasma gondii exonuclease III APE 0.0021 0.0428 0.0878
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0446 0.0076
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0446 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0428 0.1496
Mycobacterium leprae Probable polyketide synthase Pks1 0.0029 0.0715 0.0885
Loa Loa (eye worm) fatty acid synthase 0.0027 0.0644 0.0501
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.0715 0.0707
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0027 0.0628 0.0789
Leishmania major DNA polymerase kappa, putative 0.0021 0.0446 0.1554
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.002 0.0393 0.0493
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0446 0.03
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0029 0.0715 0.0885
Mycobacterium ulcerans polyketide synthase 0.0029 0.0715 0.0707
Mycobacterium ulcerans polyketide synthase 0.0028 0.0657 0.0649
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0446 0.0854
Trypanosoma brucei unspecified product 0.0021 0.0446 0.0854
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0428 0.0281
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.1878 0.1871
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.0657 0.0825
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0023 0.0486 0.061
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1441 0.135
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0428 0.1489
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0446 0.0444
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Loa Loa (eye worm) hypothetical protein 0.005 0.1404 0.1272
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0446 0.0025
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0446 0.0076
Giardia lamblia DINP protein human, muc B family 0.0021 0.0446 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0092 0.2859 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1441 0.135
Loa Loa (eye worm) glutaminase 0.0303 1 1
Echinococcus granulosus dna polymerase kappa 0.0021 0.0446 0.0025
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0428 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0092 0.2859 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0446 0.0076
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0446 0.0438
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0052 0.1495 0.1493
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0042 0.005
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1441 0.1438
Echinococcus granulosus dihydrofolate reductase 0.0242 0.7928 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Echinococcus multilocularis dna polymerase eta 0.005 0.1404 0.1302
Toxoplasma gondii type I fatty acid synthase, putative 0.002 0.0387 0.0725
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0029 0.0715 0.0899
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0428 0.0425
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0022 0.0474 0.0466
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0028 0.0657 0.0811
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0092 0.2859 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0092 0.2859 1
Chlamydia trachomatis dihydrofolate reductase 0.0242 0.7928 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0041 0.112 0.1112
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0023 0.0501 0.0614
Trypanosoma brucei DNA polymerase eta, putative 0.005 0.1404 0.4486
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0018 0.034 0.0411
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.0904 0.2664
Loa Loa (eye worm) glutaminase 2 0.0303 1 1
Schistosoma mansoni dihydrofolate reductase 0.0242 0.7928 0.7927
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.0015 0.0006
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.1878 0.1876
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0446 0.0444
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0595 0.0593
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0446 0.0025
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0028 0.0657 0.0825
Brugia malayi dihydrofolate reductase family protein 0.0242 0.7928 0.7927
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1441 0.1438
Toxoplasma gondii type I fatty acid synthase, putative 0.0029 0.0715 0.1956
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0028 0.0657 0.0649
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.1878 0.1933
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.1878 0.1933
Echinococcus granulosus dna polymerase eta 0.005 0.1404 0.1302
Schistosoma mansoni ap endonuclease 0.0021 0.0428 0.0425
Loa Loa (eye worm) hypothetical protein 0.0015 0.0245 0.0095
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0041 0.112 0.141
Onchocerca volvulus 0.0048 0.135 0.9285
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0022 0.0474 0.0466
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0242 0.7928 0.7926
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0099 0.0122
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0016 0.0253 0.0316
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0446 0.0444
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.1733 0.1606
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0428 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0428 0.1496
Trypanosoma cruzi DNA polymerase eta, putative 0.005 0.1404 0.4017
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0029 0.0715 0.0899
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0446 0.0438
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.0657 0.0649
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0026 0.0595 0.0451
Onchocerca volvulus Fatty acid synthase homolog 0.005 0.1408 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0029 0.0715 0.0885
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0242 0.7928 1
Schistosoma mansoni glutaminase 0.0303 1 1
Leishmania major DNA polymerase eta, putative 0.005 0.1404 0.4907
Mycobacterium ulcerans thioesterase TesA 0.0023 0.0501 0.0493
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0446 0.0854
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1441 0.1438
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1441 0.1438
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0446 0.0444
Schistosoma mansoni ap endonuclease 0.0021 0.0428 0.0425
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0028 0.0657 0.0811
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0041 0.112 0.141
Leishmania major DNA polymerase eta, putative 0.0035 0.0904 0.3155
Mycobacterium ulcerans polyketide synthase Pks9 0.0018 0.034 0.0331
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0026 0.0595 0.0748
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0428 0.0537
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0428 0.9583
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0028 0.0657 0.0654
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0446 0.0854
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0446 0.0076
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0446 0.056
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0029 0.0715 0.0707
Mycobacterium ulcerans thioesterase 0.0023 0.0501 0.0493
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0446 0.1554

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.8 uM Concentration of the compound tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%. ChEMBL. 1433215
ID50 (functional) > 5 mg kg-1 Dose required to inhibit PAF-induced hypotension(PAF-Antagonistic activity) in normotensive rats by 50%. ChEMBL. 1433215

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.

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