Detailed information for compound 1178290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 284.263 | Formula: C16H12O5
  • H donors: 2 H acceptors: 3 LogP: 3.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)c(O)cc(c2)O
  • InChi: 1S/C16H12O5/c1-20-11-4-2-3-9(5-11)6-14-16(19)15-12(18)7-10(17)8-13(15)21-14/h2-8,17-18H,1H3/b14-6-
  • InChiKey: YNGRNXRMMILOQC-NSIKDUERSA-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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0042 0.0818 0.0223
Plasmodium vivax basic transcription factor 3b, putative 0.0038 0.0668 0.1328
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.1803 0.1803
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.016 0.5322 0.5322
Schistosoma mansoni tar DNA-binding protein 0.0266 0.9384 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0654 0.0654
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.016 0.5322 0.5322
Schistosoma mansoni transcription factor LCR-F1 0.016 0.5322 0.5672
Loa Loa (eye worm) RNA binding protein 0.0266 0.9384 0.9381
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.0818 0.0818
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1803 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0795 0.0173
Mycobacterium tuberculosis Probable reductase 0.0085 0.2475 0.2114
Mycobacterium tuberculosis Probable dehydrogenase 0.0085 0.2475 0.2114
Brugia malayi beta-NAC-like protein 0.0038 0.0668 0.0465
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0263 0.9297 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0495 0.0288
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0818 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0795 0.8496
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.0818 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.3254 0.3226
Loa Loa (eye worm) ICD-1 protein 0.0038 0.0668 0.0629
Trypanosoma brucei transcription factor BTF3, putative 0.0038 0.0668 0.1328
Schistosoma mansoni survival motor neuron protein 0.0057 0.1417 0.151
Schistosoma mansoni hypothetical protein 0.0175 0.5908 0.6296
Brugia malayi RNA binding protein 0.0266 0.9384 0.937
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.3014 0.2985
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3014 0.3014
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.3254 0.3226
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0795 0.8696
Echinococcus granulosus transcription factor btf3 0.0038 0.0668 0.0668
Loa Loa (eye worm) TAR-binding protein 0.0266 0.9384 0.9381
Loa Loa (eye worm) hypothetical protein 0.0041 0.0795 0.0756
Entamoeba histolytica hypothetical protein 0.016 0.5322 1
Brugia malayi beta-lactamase family protein 0.0041 0.0795 0.0595
Brugia malayi beta-lactamase 0.0041 0.0795 0.0595
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0795 0.8496
Brugia malayi Bromodomain containing protein 0.004 0.0748 0.0547
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0795 0.8696
Brugia malayi Ets-domain containing protein 0.0081 0.2301 0.2133
Loa Loa (eye worm) hypothetical protein 0.0074 0.2044 0.201
Schistosoma mansoni hypothetical protein 0.0057 0.1417 0.151
Onchocerca volvulus 0.0057 0.1417 1
Loa Loa (eye worm) glutathione reductase 0.0037 0.0645 0.0606
Schistosoma mansoni hypothetical protein 0.0033 0.0495 0.0527
Brugia malayi Fli-1 protein 0.0245 0.8579 0.8548
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0495 0.0495
Loa Loa (eye worm) hypothetical protein 0.0033 0.0495 0.0455
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3014 0.3014
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0495 0.0455
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.1803 1
Echinococcus multilocularis transcription factor btf3 0.0038 0.0668 0.0668
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0495 0.0288
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.1803 0.1338
Schistosoma mansoni hypothetical protein 0.0033 0.0495 0.0527
Brugia malayi RNA recognition motif domain containing protein 0.0266 0.9384 0.937
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0795 0.8696
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0818 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.0818 0.0818
Brugia malayi Ets-domain containing protein 0.0081 0.2301 0.2133
Schistosoma mansoni ap endonuclease 0.0042 0.0818 0.0871
Echinococcus multilocularis GPCR, family 2 0.0033 0.0495 0.0495
Schistosoma mansoni hypothetical protein 0.0022 0.0042 0.0045
Entamoeba histolytica hypothetical protein 0.016 0.5322 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1803 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0042 0.0818 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.3254 0.3107
Schistosoma mansoni hypothetical protein 0.0033 0.0495 0.0527
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0795 0.0173
Trichomonas vaginalis esterase, putative 0.0041 0.0795 0.8496
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0495 0.0495
Plasmodium falciparum basic transcription factor 3b, putative 0.0038 0.0668 0.1328
Loa Loa (eye worm) hypothetical protein 0.0041 0.0795 0.0756
Loa Loa (eye worm) hypothetical protein 0.0072 0.1977 0.1943
Brugia malayi Bromodomain containing protein 0.0078 0.2215 0.2045
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1803 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0795 0.8496
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0795 0.0847
Mycobacterium tuberculosis Conserved protein 0.0041 0.0795 0.0173
Schistosoma mansoni hypothetical protein 0.0175 0.5908 0.6296
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0795 0.0795
Loa Loa (eye worm) beta-lactamase 0.0041 0.0795 0.0756
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0106 0.3254 0.3107
Toxoplasma gondii ABC1 family protein 0.0041 0.0795 0.1294
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0665 0.0665
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3014 0.3212
Echinococcus granulosus GPCR family 2 0.0033 0.0495 0.0495
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0795 0.0173
Mycobacterium tuberculosis Conserved protein 0.0041 0.0795 0.0173
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0795 0.0173
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0085 0.2475 0.2114
Loa Loa (eye worm) hypothetical protein 0.0041 0.0795 0.0756
Brugia malayi beta-lactamase family protein 0.0041 0.0795 0.0595
Echinococcus multilocularis geminin 0.0175 0.5908 0.5908
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.3014 0.2862
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0795 0.0847
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0795 0.0173
Echinococcus granulosus tar DNA binding protein 0.0266 0.9384 0.9384
Echinococcus granulosus geminin 0.0175 0.5908 0.5908
Echinococcus multilocularis tar DNA binding protein 0.0266 0.9384 0.9384
Echinococcus granulosus GA binding protein alpha chain 0.0081 0.2301 0.2301
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0085 0.2475 0.8221
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0042 0.0818 0.1488
Trypanosoma cruzi transcription factor btf3, putative 0.0038 0.0668 0.1328
Toxoplasma gondii NAC domain-containing protein 0.0038 0.0668 0.0198
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0266 0.9384 0.9381
Schistosoma mansoni gabp alpha 0.0081 0.2301 0.2452
Schistosoma mansoni ap endonuclease 0.0042 0.0818 0.0871
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0119 0.0119
Loa Loa (eye worm) fli-1 protein 0.0245 0.8579 0.8573
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0795 0.8496
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.2838 0.2535
Loa Loa (eye worm) hypothetical protein 0.0069 0.1854 0.1819
Loa Loa (eye worm) hypothetical protein 0.004 0.0751 0.0712
Mycobacterium tuberculosis Conserved protein 0.0041 0.0795 0.0173
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0042 0.0818 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.1604 0.1604
Brugia malayi glutathione reductase 0.0037 0.0645 0.0442
Schistosoma mansoni ets-related 0.0245 0.8579 0.9142
Brugia malayi hypothetical protein 0.016 0.5322 0.522
Schistosoma mansoni hypothetical protein 0.016 0.5322 0.5672
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0645 0.0606
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.2838 0.2535
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0795 0.0756
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0654 0.0654
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0085 0.2475 0.2114
Schistosoma mansoni tar DNA-binding protein 0.0266 0.9384 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0795 0.0756
Schistosoma mansoni transcription factor btf3 0.0038 0.0668 0.0712
Entamoeba histolytica hypothetical protein 0.016 0.5322 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.1417 0.123
Loa Loa (eye worm) hypothetical protein 0.0041 0.0795 0.0756
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0818 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0119 0.0119
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.1803 1
Schistosoma mansoni tar DNA-binding protein 0.0266 0.9384 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3014 0.3014
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0081 0.2301 0.2268
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.1803 0.1803
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0818 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3014 0.3212
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.1977 0.1802
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0042 0.0818 0.0199
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1803 0.1921
Loa Loa (eye worm) hypothetical protein 0.0045 0.0922 0.0884
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.2838 0.2535
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1803 0.1921
Schistosoma mansoni tar DNA-binding protein 0.0266 0.9384 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.2838 1
Schistosoma mansoni tar DNA-binding protein 0.0266 0.9384 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0042 0.0818 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0085 0.2475 0.2114
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0042 0.0818 0.0321
Brugia malayi TAR-binding protein 0.0266 0.9384 0.937
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0665 0.0665
Leishmania major hypothetical protein, conserved 0.0041 0.0795 0.1294
Trypanosoma cruzi transcription factor btf3, putative 0.0038 0.0668 0.1328
Entamoeba histolytica hypothetical protein 0.016 0.5322 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0795 0.0795
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0119 0.0126
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0795 0.0173
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0795 0.0173
Schistosoma mansoni bromodomain containing protein 0.0066 0.1747 0.1861
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.0818 0.0618
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0795 0.8496
Schistosoma mansoni hypothetical protein 0.0033 0.0495 0.0527
Toxoplasma gondii exonuclease III APE 0.0042 0.0818 0.1488
Schistosoma mansoni hypothetical protein 0.0072 0.1977 0.2107
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0042 0.0818 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0495 0.0495
Brugia malayi Thioredoxin reductase 0.0037 0.0645 0.0442
Loa Loa (eye worm) hypothetical protein 0.0041 0.0795 0.0756
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0042 0.0818 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3014 0.3212
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0795 0.8696
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0795 0.0595
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3014 0.3014
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.1604 0.1604
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0085 0.2475 0.2114
Echinococcus multilocularis GA binding protein alpha chain 0.0081 0.2301 0.2301
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0495 0.0495
Leishmania major basic transcription factor 3a, putative 0.0038 0.0668 0.0198
Loa Loa (eye worm) hypothetical protein 0.0043 0.0846 0.0807
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.0818 0.0779

Activities

Activity type Activity value Assay description Source Reference
CD (binding) = 4.4 uM Induction of human NQO1 activity in mouse Hepa-1c1c7 cells assessed as concentration require for 2 fold induction after 48 hrs ChEMBL. 20392544

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

Bibliographic References

1 literature reference was collected for this gene.

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