Detailed information for compound 1072801

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.388 | Formula: C19H21N3O3
  • H donors: 1 H acceptors: 0 LogP: 3.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N/N=C(\c1ccc(c(c1OC)OC)OC)/c1ccc2c(c1)ccn2C
  • InChi: 1S/C19H21N3O3/c1-22-10-9-12-11-13(5-7-15(12)22)17(21-20)14-6-8-16(23-2)19(25-4)18(14)24-3/h5-11H,20H2,1-4H3/b21-17-
  • InChiKey: BBQPMJJPQDCYSX-FXBPSFAMSA-N  

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 D-aminoacylase, putative 0.0073 0.052 0.2055
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0057 0.0082
Onchocerca volvulus 0.003 0.0114 0.0165
Brugia malayi RNA binding protein 0.0405 0.3711 1
Schistosoma mansoni tar DNA-binding protein 0.0405 0.3711 0.5288
Schistosoma mansoni smad1 5 8 and 0.0025 0.0057 0.0082
Loa Loa (eye worm) Smad1 0.0025 0.0057 0.0054
Entamoeba histolytica hypothetical protein 0.0152 0.1279 1
Brugia malayi Bromodomain containing protein 0.0086 0.0643 0.1607
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0274 0.0274
Brugia malayi intermediate filament protein 0.0027 0.0079 0.0064
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0452 0.0452
Loa Loa (eye worm) acetyltransferase 0.0154 0.1301 0.3438
Loa Loa (eye worm) hypothetical protein 0.0073 0.052 0.1313
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.0482 0.0482
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.052 1
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0487 0.19
Loa Loa (eye worm) hypothetical protein 0.0073 0.052 0.1313
Brugia malayi beta-lactamase 0.0073 0.052 0.127
Echinococcus multilocularis chromobox protein 1 0.0069 0.0487 0.0487
Echinococcus granulosus lamin 0.0027 0.0079 0.0079
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0121 0.0121
Brugia malayi MH2 domain containing protein 0.0361 0.3285 0.8833
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0274 0.4704
Plasmodium vivax hypothetical protein, conserved 0.0073 0.052 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.0992 0.4308
Echinococcus granulosus histone lysine methyltransferase setb 0.005 0.03 0.03
Schistosoma mansoni hypothetical protein 0.0049 0.0288 0.0411
Echinococcus granulosus intermediate filament protein 0.0027 0.0079 0.0079
Loa Loa (eye worm) bromodomain containing protein 0.0023 0.0042 0.0012
Schistosoma mansoni cellular tumor antigen P53 0.0155 0.1311 0.1868
Trichomonas vaginalis esterase, putative 0.0073 0.052 0.2055
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0274 0.4704
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0121 0.0172
Brugia malayi hypothetical protein 0.0122 0.0992 0.2562
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0154 0.1301 0.1301
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0223 0.0679
Brugia malayi beta-lactamase family protein 0.0073 0.052 0.127
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.03 0.0427
Loa Loa (eye worm) hypothetical protein 0.0048 0.0284 0.067
Brugia malayi Pre-SET motif family protein 0.0031 0.0121 0.0179
Brugia malayi Heterochromatin protein 1 0.0069 0.0487 0.1181
Schistosoma mansoni smad1 5 8 and 0.0025 0.0057 0.0082
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.0452 0.224
Entamoeba histolytica hypothetical protein 0.0152 0.1279 1
Schistosoma mansoni smad 0.0025 0.0057 0.0082
Brugia malayi beta-lactamase family protein 0.0073 0.052 0.127
Loa Loa (eye worm) hypothetical protein 0.0024 0.0055 0.0049
Brugia malayi hypothetical protein 0.0146 0.1225 0.3199
Loa Loa (eye worm) RNA binding protein 0.0405 0.3711 1
Schistosoma mansoni hypothetical protein 0.0023 0.0038 0.0053
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0198 0.0198
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.0482 0.0482
Brugia malayi MH2 domain containing protein 0.0025 0.0057 0.0005
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0195 0.0545
Brugia malayi TAR-binding protein 0.0405 0.3711 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0361 0.3285 0.8839
Echinococcus granulosus chromobox protein 1 0.0069 0.0487 0.0487
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.0288 0.0288
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0133 0.1094 0.1094
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0057 0.0057
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0452 0.8542
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0079 0.0113
Loa Loa (eye worm) hypothetical protein 0.0073 0.052 0.1313
Brugia malayi Bromodomain containing protein 0.0046 0.0258 0.0555
Loa Loa (eye worm) hypothetical protein 0.0122 0.0992 0.2598
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0452 0.0644
Echinococcus multilocularis musashi 0.0027 0.0079 0.0079
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0057 0.0057
Schistosoma mansoni tar DNA-binding protein 0.0405 0.3711 0.5288
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0405 0.3711 1
Brugia malayi acetyltransferase, GNAT family protein 0.0154 0.1301 0.3406
Mycobacterium ulcerans lipase LipD 0.0073 0.052 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0079 0.0113
Onchocerca volvulus 0.0073 0.052 0.208
Echinococcus multilocularis thyroid hormone receptor alpha 0.0143 0.1196 0.1196
Schistosoma mansoni microtubule-associated protein tau 0.075 0.7018 1
Schistosoma mansoni chromobox protein 0.0069 0.0487 0.0694
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.005 0.03 0.0427
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0057 0.0057
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0452 0.1129
Brugia malayi chromobox protein homolog 3 0.0039 0.0195 0.038
Echinococcus multilocularis microtubule associated protein 2 0.075 0.7018 0.7018
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0487 0.19
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.052 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0043 0.023 0.0328
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0186 0.0186
Mycobacterium ulcerans hypothetical protein 0.0073 0.052 0.5
Brugia malayi MH2 domain containing protein 0.0025 0.0057 0.0005
Loa Loa (eye worm) hypothetical protein 0.0049 0.0288 0.0683
Schistosoma mansoni bromodomain containing protein 0.0073 0.052 0.0741
Schistosoma mansoni zinc finger protein 0.0025 0.0062 0.0088
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.005 0.03 0.03
Brugia malayi hypothetical protein 0.0269 0.2407 0.6434
Brugia malayi Smad1 0.0025 0.0057 0.0005
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0198 0.0198
Echinococcus multilocularis survival motor neuron protein 1 0.0269 0.2407 0.2407
Mycobacterium leprae Probable lipase LipE 0.0073 0.052 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.0288 0.0288
Loa Loa (eye worm) beta-lactamase 0.0073 0.052 0.1313
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.052 0.127
Schistosoma mansoni lamin 0.0027 0.0079 0.0113
Echinococcus granulosus microtubule associated protein 2 0.075 0.7018 0.7018
Onchocerca volvulus Huntingtin homolog 0.0122 0.0992 0.4308
Trichomonas vaginalis set domain proteins, putative 0.0248 0.2198 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.1311 0.3467
Echinococcus granulosus lamin dm0 0.0027 0.0079 0.0079
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.052 0.1313
Brugia malayi RNA recognition motif domain containing protein 0.0405 0.3711 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0074 0.01
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.011 0.011
Schistosoma mansoni hypothetical protein 0.0152 0.1279 0.1823
Echinococcus granulosus GPCR family 2 0.0049 0.0288 0.0288
Echinococcus granulosus smad 0.0025 0.0057 0.0057
Echinococcus multilocularis zinc finger protein 0.0025 0.0062 0.0062
Brugia malayi MH1 domain containing protein 0.0025 0.0057 0.0005
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0213 1
Echinococcus granulosus Smad4 0.0025 0.0057 0.0057
Schistosoma mansoni hypothetical protein 0.0133 0.1094 0.1559
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.0288 0.0288
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0077 0.0562 0.1429
Onchocerca volvulus 0.0043 0.023 0.0712
Loa Loa (eye worm) hypothetical protein 0.0027 0.0079 0.0113
Entamoeba histolytica hypothetical protein 0.0152 0.1279 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0147 0.1235 0.1235
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.0288 0.0288
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0057 0.0057
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0133 0.1094 0.1094
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.0831 0.212
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0223 0.065
Schistosoma mansoni survival motor neuron protein 0.0055 0.0349 0.0497
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.052 0.0741
Echinococcus multilocularis lamin 0.0027 0.0079 0.0079
Brugia malayi Latrophilin receptor protein 2 0.0049 0.0288 0.0637
Echinococcus granulosus tar DNA binding protein 0.0405 0.3711 0.3711
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0154 0.1301 0.1853
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0154 0.1298 0.343
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0195 0.0516
Loa Loa (eye worm) hypothetical protein 0.0073 0.052 0.1313
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0452 0.8542
Echinococcus granulosus survival motor neuron protein 1 0.0269 0.2407 0.2407
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0154 0.1298 0.3398
Loa Loa (eye worm) hypothetical protein 0.003 0.0114 0.0208
Toxoplasma gondii ABC1 family protein 0.0073 0.052 1
Brugia malayi PHD-finger family protein 0.0031 0.0118 0.0171
Loa Loa (eye worm) TAR-binding protein 0.0405 0.3711 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0079 0.0064
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.0274 0.0891
Schistosoma mansoni intermediate filament proteins 0.0027 0.0079 0.0113
Echinococcus granulosus zinc finger protein 0.0025 0.0062 0.0062
Schistosoma mansoni hypothetical protein 0.0049 0.0288 0.0411
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0465 0.4284 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.0274 0.0891
Onchocerca volvulus 0.0073 0.052 0.208
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.052 0.052
Schistosoma mansoni tar DNA-binding protein 0.0405 0.3711 0.5288
Echinococcus multilocularis Smad4 0.0025 0.0057 0.0057
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.0288 0.0683
Schistosoma mansoni lamin 0.0027 0.0079 0.0113
Onchocerca volvulus 0.0146 0.1225 0.5406
Schistosoma mansoni chromobox protein 0.0069 0.0487 0.0694
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.0288 0.0637
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.052 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0186 0.0186
Schistosoma mansoni thyroid hormone receptor 0.0143 0.1196 0.1705
Loa Loa (eye worm) hypothetical protein 0.0122 0.0992 0.2598
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.052 0.2055
Plasmodium vivax SET domain protein, putative 0.0031 0.0121 0.1409
Loa Loa (eye worm) hypothetical protein 0.0269 0.2407 0.6451
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.052 0.2055
Schistosoma mansoni hypothetical protein 0.0105 0.0831 0.1183
Schistosoma mansoni hypothetical protein 0.0049 0.0288 0.0411
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.052 0.052
Brugia malayi Pre-SET motif family protein 0.0218 0.191 0.5073
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0452 0.0452
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.052 0.2055
Echinococcus multilocularis smad 0.0025 0.0057 0.0057
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0452 0.8542
Entamoeba histolytica hypothetical protein 0.0152 0.1279 1
Brugia malayi hypothetical protein 0.0152 0.1279 0.3347
Mycobacterium leprae conserved hypothetical protein 0.0073 0.052 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0349 0.0802
Leishmania major hypothetical protein, conserved 0.0073 0.052 1
Brugia malayi MH1 domain containing protein 0.0025 0.0057 0.0005
Schistosoma mansoni Smad4 0.0025 0.0057 0.0082
Schistosoma mansoni smad1 5 8 and 0.0025 0.0057 0.0082
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0121 0.1409
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0152 0.1279 0.1279
Brugia malayi Calcitonin receptor-like protein seb-1 0.0154 0.1298 0.3398
Loa Loa (eye worm) hypothetical protein 0.0042 0.0223 0.0506
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0452 0.1085
Onchocerca volvulus 0.0055 0.0349 0.1273
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.0487 0.1224
Loa Loa (eye worm) hypothetical protein 0.005 0.03 0.0713
Mycobacterium ulcerans beta-lactamase 0.0073 0.052 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0152 0.1279 0.1823
Echinococcus granulosus chromobox protein 1 0.0069 0.0487 0.0487
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0274 0.4704
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.052 1
Echinococcus multilocularis GPCR, family 2 0.0049 0.0288 0.0288
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0057 0.0054
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0058 0.0082
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0058 0.0058
Schistosoma mansoni tar DNA-binding protein 0.0405 0.3711 0.5288
Onchocerca volvulus 0.0073 0.052 0.208
Loa Loa (eye worm) hypothetical protein 0.0105 0.0831 0.2159
Onchocerca volvulus 0.0248 0.2198 1
Schistosoma mansoni hypothetical protein 0.0055 0.0349 0.0497
Loa Loa (eye worm) hypothetical protein 0.0073 0.052 0.1313
Schistosoma mansoni tar DNA-binding protein 0.0405 0.3711 0.5288
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0152 0.1279 0.1279
Loa Loa (eye worm) hypothetical protein 0.0146 0.1225 0.3232
Onchocerca volvulus 0.0155 0.1311 0.5814
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.191 0.5097
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0213 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0452 0.8542
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.052 0.2055
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0057 0.0054
Echinococcus multilocularis chromobox protein 1 0.0069 0.0487 0.0487
Echinococcus multilocularis tar DNA binding protein 0.0405 0.3711 0.3711
Schistosoma mansoni hypothetical protein 0.0049 0.0288 0.0411
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0223 0.065
Loa Loa (eye worm) hypothetical protein 0.0154 0.1298 0.343
Echinococcus multilocularis lamin dm0 0.0027 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0039 0.0195 0.0427
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.052 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0304 0.0725
Loa Loa (eye worm) hypothetical protein 0.0073 0.052 0.1313
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0195 0.0516
Schistosoma mansoni thyroid hormone receptor 0.0143 0.1196 0.1705
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.052 0.0741
Loa Loa (eye worm) transcription factor SMAD2 0.0361 0.3285 0.8839

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2 microM Cytotoxicity against human HeLa cells after 72 hrs by XTT assay ChEMBL. 19939521
IC50 (functional) = 2 microM Cytotoxicity against human HL60 cells after 72 hrs by XTT assay ChEMBL. 19939521
IC50 (functional) = 2 microM Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay ChEMBL. 19939521
IC50 (functional) > 10 microM Cytotoxicity against human A549 cells after 72 hrs by XTT assay ChEMBL. 19939521

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19939521

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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