Detailed information for compound 1562781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.395 | Formula: C21H20N2O3
  • H donors: 1 H acceptors: 3 LogP: 3.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1O)/C=C/C(=O)/C=C/c1nc2c(n1C)cccc2C
  • InChi: 1S/C21H20N2O3/c1-14-5-4-6-17-21(14)22-20(23(17)2)12-10-16(24)9-7-15-8-11-19(26-3)18(25)13-15/h4-13,25H,1-3H3/b9-7+,12-10+
  • InChiKey: YFXDKFJNQVVZRQ-LKJUMTHSSA-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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0109 0.3214 0.3214
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0202 0.6404 0.6404
Echinococcus multilocularis musashi 0.003 0.048 0.0473
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0306 1 1
Leishmania major hypothetical protein, conserved 0.0035 0.0669 0.0662
Loa Loa (eye worm) beta-lactamase 0.0035 0.0669 0.0669
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.7261 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0826 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0669 0.0912
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.1155 0.1155
Echinococcus granulosus carbonic anhydrase 0.0109 0.3214 0.3209
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0073 0.1978 0.1972
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1155 0.1149
Toxoplasma gondii hypothetical protein 0.0109 0.3214 0.3209
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0669 0.0662
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0008 0.0008
Trypanosoma brucei carbonic anhydrase-like protein 0.0202 0.6404 0.6401
Schistosoma mansoni lamin 0.003 0.048 0.0473
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0669 0.0662
Loa Loa (eye worm) hypothetical protein 0.0035 0.0669 0.0669
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0167 0.0167
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0669 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.024 0.024
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0109 0.3214 0.3214
Brugia malayi beta-lactamase family protein 0.0035 0.0669 0.0669
Schistosoma mansoni ap endonuclease 0.0021 0.0167 0.016
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0826 0.0819
Echinococcus multilocularis geminin 0.0188 0.5946 0.5943
Echinococcus granulosus intermediate filament protein 0.003 0.048 0.0473
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0073 0.1978 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0167 0.5
Schistosoma mansoni hypothetical protein 0.0053 0.1285 0.1278
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0073 0.1978 0.1972
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0167 0.016
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0669 0.7614
Schistosoma mansoni carbonic anhydrase-related 0.0109 0.3214 0.3209
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0073 0.1978 0.1978
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0669 0.0669
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0202 0.6404 0.6401
Toxoplasma gondii ABC1 family protein 0.0035 0.0669 0.0662
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.024 0.024
Echinococcus granulosus geminin 0.0188 0.5946 0.5943
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.1978 0.1972
Brugia malayi isocitrate dehydrogenase 0.0016 0.0008 0.0008
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0167 0.016
Leishmania major carbonic anhydrase-like protein 0.0202 0.6404 0.6401
Loa Loa (eye worm) hypothetical protein 0.0035 0.0669 0.0669
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0826 0.0819
Schistosoma mansoni hypothetical protein 0.0188 0.5946 0.5943
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1155 0.1149
Schistosoma mansoni inositol monophosphatase 0.004 0.0826 0.0819
Brugia malayi Inositol-1 0.004 0.0826 0.0826
Brugia malayi hypothetical protein 0.0156 0.4818 0.4818
Mycobacterium tuberculosis Conserved protein 0.0035 0.0669 0.0912
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0669 0.0662
Brugia malayi beta-lactamase 0.0035 0.0669 0.0669
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0826 0.0819
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0202 0.6404 0.6401
Echinococcus multilocularis carbonic anhydrase 0.0109 0.3214 0.3209
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0669 0.7614
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0109 0.3214 0.3214
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0669 0.0912
Brugia malayi beta-lactamase family protein 0.0035 0.0669 0.0669
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0114 0.3371 0.3366
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0202 0.6404 0.6404
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.1978 0.1972
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0912 0.0905
Schistosoma mansoni carbonic anhydrase-related 0.0109 0.3214 0.3209
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0669 0.0662
Mycobacterium ulcerans hypothetical protein 0.0035 0.0669 0.7614
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0669 0.0662
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0669 0.0912
Echinococcus multilocularis carbonic anhydrase 0.0109 0.3214 0.3209
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0073 0.1978 0.1972
Schistosoma mansoni inositol monophosphatase 0.004 0.0826 0.0819
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0114 0.3371 0.3366
Loa Loa (eye worm) inositol-1 0.004 0.0826 0.0826
Loa Loa (eye worm) intermediate filament protein 0.003 0.048 0.048
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0669 0.0912
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0167 0.016
Echinococcus multilocularis lamin dm0 0.003 0.048 0.0473
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0202 0.6404 0.6401
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0682 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0669 0.0662
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0826 1
Trichomonas vaginalis esterase, putative 0.0035 0.0669 0.7614
Brugia malayi intermediate filament protein 0.003 0.048 0.048
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0669 0.0669
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0669 0.0912
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0167 0.016
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0306 1 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0669 0.0912
Echinococcus granulosus lamin dm0 0.003 0.048 0.0473
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0114 0.3371 0.3366
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0202 0.6404 0.6401
Echinococcus multilocularis carbonic anhydrase 0.0109 0.3214 0.3209
Echinococcus multilocularis carbonic anhydrase II 0.0202 0.6404 0.6401
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0912 0.0905
Toxoplasma gondii fructose-bisphospatase I 0.0114 0.3371 0.3366
Schistosoma mansoni ap endonuclease 0.0021 0.0167 0.016
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0826 0.0819
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0167 0.016
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0167 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0109 0.3214 0.3209
Schistosoma mansoni hypothetical protein 0.0109 0.3214 0.3209
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0109 0.3214 0.3214
Loa Loa (eye worm) hypothetical protein 0.0035 0.0669 0.0669
Toxoplasma gondii exonuclease III APE 0.0021 0.0167 0.016
Onchocerca volvulus 0.0035 0.0669 0.0435
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0826 1
Echinococcus multilocularis lamin 0.003 0.048 0.0473
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.1155 0.1149
Loa Loa (eye worm) carbonic anhydrase 3 0.0202 0.6404 0.6404
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0669 0.0662
Mycobacterium ulcerans beta-lactamase 0.0035 0.0669 0.7614
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0167 0.0167
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0306 1 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0669 0.7614
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0669 0.0912
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0109 0.3214 0.3214
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0306 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0306 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0073 0.1978 0.1972
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.1155 0.1149
Loa Loa (eye worm) hypothetical protein 0.0109 0.3214 0.3214
Echinococcus granulosus carbonic anhydrase 0.0109 0.3214 0.3209
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0669 0.7614
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.1155 0.1149
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.1155 0.1155
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0306 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0826 0.0819
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0826 0.364
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0008 0.0008
Onchocerca volvulus 0.0035 0.0669 0.0435
Schistosoma mansoni intermediate filament proteins 0.003 0.048 0.0473
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0167 0.2414
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0669 0.0912
Echinococcus granulosus lamin 0.003 0.048 0.0473
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0167 0.0498
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0826 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.3214 0.3214
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0114 0.3371 0.3366
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0826 0.0819
Loa Loa (eye worm) hypothetical protein 0.0035 0.0669 0.0669
Loa Loa (eye worm) hypothetical protein 0.0156 0.4818 0.4818
Schistosoma mansoni carbonic anhydrase 0.0109 0.3214 0.3209
Loa Loa (eye worm) hypothetical protein 0.003 0.048 0.048
Loa Loa (eye worm) hypothetical protein 0.0109 0.3214 0.3214
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0073 0.1978 0.1978
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.0826 0.0819
Plasmodium falciparum carbonic anhydrase 0.0109 0.3214 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0669 0.0669
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.1155 0.1149
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.1155 0.1149
Leishmania major 0.0306 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0669 0.7614
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0669 0.7614
Schistosoma mansoni lamin 0.003 0.048 0.0473
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0109 0.3214 0.3214
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0306 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0167 0.022
Onchocerca volvulus 0.0156 0.4818 1
Toxoplasma gondii fructose-bisphospatase II 0.0306 1 1
Onchocerca volvulus 0.0035 0.0669 0.0435
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0167 0.016
Echinococcus granulosus carbonic anhydrase II 0.0202 0.6404 0.6401
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0202 0.6404 0.6404
Loa Loa (eye worm) hypothetical protein 0.0035 0.0669 0.0669
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0073 0.1978 0.1972
Echinococcus granulosus carbonic anhydrase 0.0109 0.3214 0.3209
Schistosoma mansoni hypothetical protein 0.0188 0.5946 0.5943
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0682 0.0929
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0669 0.7614
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.048 0.048
Mycobacterium tuberculosis Conserved protein 0.0035 0.0669 0.0912
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.048 0.048
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0669 0.7614
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0826 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0461 0.0461

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.4 uM Cytotoxicity against human MCF7 cells after 24 to 48 hrs by MTT assay ChEMBL. 22222040
IC50 (functional) = 14.7 uM Cytotoxicity against human HepG2 cells after 24 to 48 hrs by MTT assay ChEMBL. 22222040
IC50 (functional) = 19.1 uM Cytotoxicity against human SH-SY5Y cells after 24 to 48 hrs by MTT assay ChEMBL. 22222040
IC50 (functional) = 25.4 uM Cytotoxicity against human H460 cells after 24 to 48 hrs by MTT assay ChEMBL. 22222040

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22222040

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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