Detailed information for compound 18823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.757 | Formula: C15H15ClN4O4
  • H donors: 1 H acceptors: 4 LogP: 0.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCC(=O)OC1CCn2c1nc1c2C(=O)C(=C(C1=N)NC(=O)C)C
  • InChi: 1S/C15H15ClN4O4/c1-6-11(18-7(2)21)10(17)12-13(14(6)23)20-4-3-8(15(20)19-12)24-9(22)5-16/h8,17H,3-5H2,1-2H3,(H,18,21)
  • InChiKey: VQVSYOPEAWLBJV-UHFFFAOYSA-N  


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 cruzi DNA polymerase kappa, putative 0.0046 0.0314 0.4715
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0068 0.0042
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.0068 0.0042
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0.0105 0.2056
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0068 0.0042
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.061 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.003 0.015 0.2138
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0037 0.0222 0.3369
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0023 0.0068 0.0042
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0093 0.0812 0.5216
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.0433 0.0957
Brugia malayi hypothetical protein 0.028 0.2795 0.6867
Brugia malayi hypothetical protein 0.0398 0.4046 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0046 0.0314 0.4497
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.0068 0.0042
Echinococcus granulosus ATPase H transporting lysosomal accessory 0.0398 0.4046 1
Leishmania major DNA polymerase kappa, putative 0.0024 0.0078 0.048
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0037 0.0222 0.3056
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Schistosoma mansoni thyroid hormone receptor 0.0163 0.1557 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.0068 0.0042
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0.0105 0.2056
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.0068 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.0068 0.0042
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.0068 0.0042
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0074 0.061 1
Onchocerca volvulus 0.0093 0.0812 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0068 0.0042
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0074 0.061 1
Echinococcus multilocularis survival motor neuron protein 1 0.028 0.2795 0.2758
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.0068 0.0434
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0037 0.0222 0.0427
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Loa Loa (eye worm) hypothetical protein 0.0035 0.0196 0.0364
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0114 0.1041 0.0995
Toxoplasma gondii exonuclease III APE 0.0021 0.0051 0.049
Leishmania major ATPase alpha subunit 0.003 0.015 0.1767
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0068 0.0042
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.0068 0.0434
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0068 0.0042
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0093 0.0812 0.1906
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0196 0.2934
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.0068 0.0042
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0037 0.0222 0.2131
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.1041 0.6681
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0314 0.4953
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0037 0.0219 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.0068 0.0017
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.1041 0.6681
Schistosoma mansoni coup transcription factor 0.0023 0.0068 0.0434
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.0068 0.0017
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0314 0.4715
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0068 0.0042
Trypanosoma brucei unspecified product 0.0038 0.0236 0.3619
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Echinococcus granulosus transcription factor Dp 1 0.0043 0.0281 0.0575
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0812 0.1906
Echinococcus granulosus L aminoadipate semialdehyde 0.0093 0.0812 0.1906
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0236 0.3619
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0105 0.3173
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0023 0.0068 0.0042
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0068 0.0017
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0114 0.1041 0.0995
Brugia malayi ecdysteroid receptor 0.0023 0.0068 0.0042
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0037 0.0222 0.0427
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.0068 0.0042
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.1041 0.6681
Brugia malayi nuclear receptor NHR-88 0.0023 0.0068 0.0042
Brugia malayi polk-prov protein 0.0035 0.0196 0.0364
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0074 0.061 0.1398
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0068 0.0042
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0037 0.0222 0.1424
Brugia malayi steroid hormone receptor 0.0023 0.0068 0.0042
Schistosoma mansoni ap endonuclease 0.0021 0.0051 0.0327
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0314 0.4953
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0105 0.1377
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.0068 0.0042
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0074 0.061 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.0068 0.0017
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.0068 0.0042
Treponema pallidum V-type ATP synthase subunit B 0.0037 0.0222 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.0068 0.0434
Onchocerca volvulus 0.0057 0.0433 0.4912
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0037 0.0219 0.2031
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.0068 0.0042
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0076 0.0637 0.4088
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0068 0.0042
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0037 0.0219 1
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.0068 0.0017
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.0314 1
Toxoplasma gondii melibiase subfamily protein 0.0114 0.1041 1
Schistosoma mansoni thyroid hormone receptor 0.0163 0.1557 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Leishmania major vacuolar ATP synthase subunit b, putative 0.0037 0.0222 0.3056
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.0068 0.0042
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.0068 0.0042
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.0068 0.0434
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0037 0.0222 0.2915
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0141 0.1318 0.1274
Echinococcus granulosus FTZ F1 alpha 0.0023 0.0068 0.0042
Entamoeba histolytica hypothetical protein 0.0026 0.0105 0.097
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0046 0.0314 0.4497
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0037 0.0222 0.0172
Leishmania major phosphopantetheinyl transferase-like protein 0.0026 0.0105 0.097
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0051 0.0451
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0037 0.0222 0.3056
Loa Loa (eye worm) hypothetical protein 0.028 0.2795 0.6867
Trichomonas vaginalis ATP synthase, putative 0.0037 0.0222 0.2915
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0074 0.061 0.1398
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.0314 1
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0037 0.0219 0.042
Loa Loa (eye worm) hypothetical protein 0.0398 0.4046 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0024 0.0078 0.048
Echinococcus multilocularis L aminoadipate semialdehyde 0.0093 0.0812 0.0765
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0074 0.061 0.0561
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0037 0.0219 1
Chlamydia trachomatis V-type ATP synthase subunit B 0.0037 0.0222 1
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0037 0.0219 0.1405
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0.0105 0.3226
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.0068 0.0042
Echinococcus multilocularis transcription factor Dp 1 0.0043 0.0281 0.0231
Treponema pallidum V-type ATP synthase subunit B 0.0037 0.0222 1
Brugia malayi vacuolar ATP synthase subunit B 0.0037 0.0222 0.0427
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Schistosoma mansoni hypothetical protein 0.0141 0.1318 0.8464
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0074 0.061 0.1398
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0026 0.0105 0.1011
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0196 0.2934
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0068 0.0434
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0023 0.0068 0.0042
Giardia lamblia Vacuolar ATP synthase subunit B 0.0037 0.0222 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.0068 0.0434
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0314 0.4715
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0105 0.3173
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0024 0.0078 0.1596
Plasmodium vivax ATP synthase alpha chain, putative 0.0037 0.0219 0.9833
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.0105 0.3226
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0037 0.0222 1
Schistosoma mansoni hypothetical protein 0.0057 0.0433 0.2783
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.1041 0.6681
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Loa Loa (eye worm) hypothetical protein 0.0023 0.0068 0.0042
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0314 0.4715
Echinococcus multilocularis dna polymerase kappa 0.0046 0.0314 0.0265
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.0068 0.0042
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0026 0.0105 0.1011
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0068 0.0017
Leishmania major ATPase alpha subunit 0.003 0.015 0.1767
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.0068 0.0042
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0114 0.1041 0.2477
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.0068 0.0042
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0141 0.1318 0.3172
Loa Loa (eye worm) hypothetical protein 0.0076 0.0637 0.1466
Echinococcus multilocularis ATPase, H+ transporting, lysosomal accessory 0.0398 0.4046 0.4016
Echinococcus granulosus dna polymerase kappa 0.0046 0.0314 0.0659
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0074 0.061 0.3914
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.0068 0.0042
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0037 0.0219 0.042
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0037 0.0222 0.3056
Echinococcus granulosus survival motor neuron protein 1 0.028 0.2795 0.6867
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0.0105 0.3173
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.0068 0.0042
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0076 0.0637 1
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0037 0.0219 0.0169
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0068 0.0434
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.0068 0.0434
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.0068 0.0042
Schistosoma mansoni retinoic acid receptor RXR 0.0023 0.0068 0.0434
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.0068 0.0434
Brugia malayi Melibiase family protein 0.0076 0.0637 0.1466
Schistosoma mansoni ap endonuclease 0.0021 0.0051 0.0327
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0037 0.0219 0.9833
Plasmodium falciparum V-type proton ATPase subunit B 0.0037 0.0222 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.0078 0.0909
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.0068 0.0017
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0076 0.0637 0.4088
Echinococcus multilocularis thyroid hormone receptor alpha 0.0163 0.1557 0.1514
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Brugia malayi nuclear hormone receptor 0.0023 0.0068 0.0042
Schistosoma mansoni survival motor neuron protein 0.0057 0.0433 0.2783
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0037 0.0219 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0314 0.4953
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.0068 0.0042
Giardia lamblia DINP protein human, muc B family 0.0024 0.0078 0.157
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0068 0.0042
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0037 0.0219 1
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0037 0.0219 0.6373
Trypanosoma brucei ATP synthase F1, alpha subunit 0.003 0.015 0.2138

Activities

Activity type Activity value Assay description Source Reference
Log LC50 (ADMET) ND 0 Concentration required for 50% lethality, evaluated on 60 different cancer cell line screens ChEMBL. 7837221

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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