Detailed information for compound 77416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.39 | Formula: C18H22N4O6
  • H donors: 3 H acceptors: 3 LogP: -1.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOCC1=C(N)C(=O)C2=C(C1=O)N1C[C@H]3[C@@H]([C@@]1([C@@H]2COC(=O)N)OC)N3
  • InChi: 1S/C18H22N4O6/c1-3-4-27-6-8-12(19)15(24)11-9(7-28-17(20)25)18(26-2)16-10(21-16)5-22(18)13(11)14(8)23/h3,9-10,16,21H,1,4-7,19H2,2H3,(H2,20,25)/t9-,10+,16+,18-/m1/s1
  • InChiKey: HVJHQHLVDHZJHI-QJIICXBUSA-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
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0079 0.0717 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.0076 0.0434
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0076 0.0434
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0038 0.0246 0.019
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0038 0.0246 0.0459
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.0076 0.0046
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.0076 0.0046
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0027 0.0118 0.3173
Echinococcus granulosus survival motor neuron protein 1 0.0257 0.2779 0.6611
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0038 0.025 0.3056
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0076 0.0686 0.3914
Echinococcus granulosus dna polymerase kappa 0.0047 0.0354 0.072
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0145 0.1484 0.3466
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.0076 0.0046
Echinococcus multilocularis ATPase, H+ transporting, lysosomal accessory 0.0378 0.4175 0.4141
Loa Loa (eye worm) hypothetical protein 0.0079 0.0717 0.1602
Giardia lamblia DINP protein human, muc B family 0.0024 0.0088 0.157
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.0076 0.0046
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0038 0.0246 0.6373
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0031 0.0169 0.2138
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0038 0.0246 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0076 0.0046
Schistosoma mansoni survival motor neuron protein 0.0052 0.0413 0.2356
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Brugia malayi nuclear hormone receptor 0.0023 0.0076 0.0046
Echinococcus multilocularis thyroid hormone receptor alpha 0.0168 0.1754 0.1706
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.0717 0.4088
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0038 0.0246 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Plasmodium falciparum V-type proton ATPase subunit B 0.0038 0.025 1
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0038 0.0246 0.9833
Schistosoma mansoni ap endonuclease 0.0022 0.0057 0.0327
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.0076 0.0019
Trypanosoma brucei DNA polymerase kappa, putative 0.0024 0.0088 0.0909
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.0076 0.0434
Schistosoma mansoni retinoic acid receptor RXR 0.0023 0.0076 0.0434
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.0076 0.0046
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Brugia malayi Melibiase family protein 0.0079 0.0717 0.1602
Brugia malayi vacuolar ATP synthase subunit B 0.0038 0.025 0.0467
Treponema pallidum V-type ATP synthase subunit B 0.0038 0.025 1
Echinococcus multilocularis transcription factor Dp 1 0.0044 0.0316 0.026
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0027 0.0118 0.1011
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Schistosoma mansoni hypothetical protein 0.0145 0.1484 0.8464
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0076 0.0686 0.1528
Echinococcus multilocularis L aminoadipate semialdehyde 0.0096 0.0915 0.0862
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0024 0.0088 0.048
Loa Loa (eye worm) hypothetical protein 0.0378 0.4175 1
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0038 0.0246 0.0459
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.0354 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.0076 0.0046
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0027 0.0118 0.3226
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0038 0.0246 0.1405
Chlamydia trachomatis V-type ATP synthase subunit B 0.0038 0.025 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0076 0.0686 0.0633
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0038 0.0246 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0057 0.0451
Leishmania major phosphopantetheinyl transferase-like protein 0.0027 0.0118 0.097
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0038 0.025 0.0193
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0076 0.0686 0.1528
Trichomonas vaginalis ATP synthase, putative 0.0038 0.025 0.2915
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0038 0.025 0.3056
Loa Loa (eye worm) hypothetical protein 0.0257 0.2779 0.6611
Echinococcus granulosus FTZ F1 alpha 0.0023 0.0076 0.0046
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0145 0.1484 0.1435
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.0076 0.0434
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0038 0.025 0.2915
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.0076 0.0046
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.0076 0.0046
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.0354 0.4497
Entamoeba histolytica hypothetical protein 0.0027 0.0118 0.097
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0354 0.4715
Echinococcus multilocularis dna polymerase kappa 0.0047 0.0354 0.0298
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.0076 0.0046
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0118 0.1172 0.2706
Leishmania major ATPase alpha subunit 0.0031 0.0169 0.1767
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0076 0.0019
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0027 0.0118 0.1011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.0076 0.0046
Schistosoma mansoni hypothetical protein 0.0052 0.0413 0.2356
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0038 0.025 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.1172 0.6681
Plasmodium vivax ATP synthase alpha chain, putative 0.0038 0.0246 0.9833
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0024 0.0088 0.1596
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0118 0.3173
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0027 0.0118 0.3226
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0076 0.0434
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0221 0.2934
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0354 0.4715
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.0076 0.0434
Giardia lamblia Vacuolar ATP synthase subunit B 0.0038 0.025 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0023 0.0076 0.0046
Brugia malayi ecdysteroid receptor 0.0023 0.0076 0.0046
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.0076 0.0046
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0038 0.025 0.0467
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0023 0.0076 0.0046
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0118 0.3173
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0118 0.1172 0.1121
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0076 0.0019
Loa Loa (eye worm) hypothetical protein 0.0096 0.0915 0.2082
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0686 1
Echinococcus granulosus transcription factor Dp 1 0.0044 0.0316 0.0628
Trypanosoma brucei unspecified product 0.004 0.0266 0.3619
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0266 0.3619
Echinococcus granulosus L aminoadipate semialdehyde 0.0096 0.0915 0.2082
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.0076 0.0019
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0038 0.0246 1
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.0354 0.4953
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0076 0.0046
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0354 0.4715
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.1172 0.6681
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.0076 0.0019
Schistosoma mansoni coup transcription factor 0.0023 0.0076 0.0434
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0079 0.0717 0.4088
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0076 0.0046
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0038 0.0246 0.2031
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.0076 0.0046
Onchocerca volvulus 0.0052 0.0413 0.4019
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Leishmania major vacuolar ATP synthase subunit b, putative 0.0038 0.025 0.3056
Toxoplasma gondii melibiase subfamily protein 0.0118 0.1172 1
Schistosoma mansoni thyroid hormone receptor 0.0168 0.1754 1
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.0354 1
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0038 0.0246 1
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.0076 0.0019
Treponema pallidum V-type ATP synthase subunit B 0.0038 0.025 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.0076 0.0434
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.0076 0.0046
Trypanosoma brucei hypothetical protein, conserved 0.0027 0.0118 0.1377
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.0354 0.4953
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Schistosoma mansoni ap endonuclease 0.0022 0.0057 0.0327
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.0076 0.0046
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.0076 0.0019
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0686 1
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0038 0.025 0.1424
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0076 0.0046
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0076 0.0686 0.1528
Brugia malayi polk-prov protein 0.0036 0.0221 0.0397
Brugia malayi nuclear receptor NHR-88 0.0023 0.0076 0.0046
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.1172 0.6681
Brugia malayi steroid hormone receptor 0.0023 0.0076 0.0046
Echinococcus granulosus ATPase H transporting lysosomal accessory 0.0378 0.4175 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.0076 0.0046
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.0354 0.4497
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.0076 0.0046
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.0076 0.0019
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.0076 0.0046
Schistosoma mansoni thyroid hormone receptor 0.0168 0.1754 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0076 0.0046
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0027 0.0118 0.2056
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0038 0.025 0.3056
Leishmania major DNA polymerase kappa, putative 0.0024 0.0088 0.048
Brugia malayi hypothetical protein 0.0257 0.2779 0.6611
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0413 0.0864
Brugia malayi hypothetical protein 0.0378 0.4175 1
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0031 0.0169 0.2138
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0076 0.0686 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0023 0.0076 0.0046
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0096 0.0915 0.5216
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0038 0.025 0.3369
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0027 0.0118 0.2056
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.0076 0.0046
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.0354 0.4715
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0076 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0076 0.0046
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.0076 0.0046
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0118 0.1172 0.6681
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0038 0.025 0.2131
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0118 0.1172 0.1121
Toxoplasma gondii exonuclease III APE 0.0022 0.0057 0.049
Loa Loa (eye worm) hypothetical protein 0.0036 0.0221 0.0397
Leishmania major ATPase alpha subunit 0.0031 0.0169 0.1767
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.0354 0.4953
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0096 0.0915 0.2082
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0221 0.2934
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.0076 0.0434
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0076 0.0046
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0076 0.0046
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0038 0.025 0.0467
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.0076 0.0434
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0076 0.0046
Echinococcus multilocularis survival motor neuron protein 1 0.0257 0.2779 0.2738
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0076 0.0686 1
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.0076 0.0046
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0076 0.0686 1
Onchocerca volvulus 0.0096 0.0915 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.5 uM In vitro anticellular activity tested against HeLa S3 cells ChEMBL. 8021918
IC50 (functional) = 5.5 uM In vitro anticellular activity tested against HeLa S3 cells ChEMBL. 8021918

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8021918

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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