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

Hover on a compound node to display the structore

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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.