Detailed information for compound 421824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 292.285 | Formula: C18H12O4
  • H donors: 0 H acceptors: 1 LogP: 3.55 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1cc(=O)c2c(o1)cc1c(c2)cco1
  • InChi: 1S/C18H12O4/c1-20-13-4-2-3-11(7-13)17-9-15(19)14-8-12-5-6-21-16(12)10-18(14)22-17/h2-10H,1H3
  • InChiKey: URNICEODGHJCAQ-UHFFFAOYSA-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
Mycobacterium leprae POSSIBLE OXIDOREDUCTASE 0.0066 0.0382 0.0316
Echinococcus multilocularis geminin 0.0502 0.3071 0.3071
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.02 0.0336
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0017 0.0028
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.009 0.0152
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0253 0.6615
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0128 0.3355
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0066 0.0382 0.0641
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Leishmania major hypothetical protein, conserved 0.0036 0.02 0.5242
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0017 0.0028
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0045 0.0146
Mycobacterium tuberculosis Conserved protein 0.0036 0.02 0.0336
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.009 0.0294
Brugia malayi beta-lactamase 0.0036 0.02 0.5242
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0021 0.0021
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0066 0.0382 0.0497
Schistosoma mansoni dihydropteridine reductase 0.0066 0.0382 0.1243
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.009 0.0152
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.009 0.0152
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0017 0.0028
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0017 0.0028
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0253 0.0822
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0969 0.5951 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.5242
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.5242
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.02 0.5242
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.009 0.2367
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0969 0.5951 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.009 0.0152
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0017 0.0028
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0641
Plasmodium falciparum enoyl-acyl carrier reductase 0.0969 0.5951 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0969 0.5951 1
Onchocerca volvulus 0.0036 0.02 0.5242
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0128 0.0215
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.009 0.0152
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.035 0.1138
Leishmania major pteridine reductase 1 0.0066 0.0382 1
Leishmania major hypothetical protein, conserved 0.0024 0.0128 0.3355
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0969 0.5951 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0253 0.0822
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0066 0.0382 0.0497
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.031 0.0521
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0066 0.0382 0.1243
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0969 0.5951 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.5242
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0641
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0031 0.0824
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0066 0.0382 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0031 0.0102
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.02 0.0187
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.02 0.02
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0066 0.0382 1
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.009 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.02 0.5242
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.02 0.0336
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.5242
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0066 0.0382 0.1243
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.02 0.0336
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0128 0.3355
Mycobacterium tuberculosis Possible oxidoreductase 0.0066 0.0382 0.0641
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.02 0.0652
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0066 0.0382 0.0641
Plasmodium vivax hypothetical protein, conserved 0.0036 0.02 0.0336
Trypanosoma brucei oxidoreductase-like protein 0.0066 0.0382 1
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0066 0.0382 0.0641
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0066 0.0382 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0004 0.0002 0.0008
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0969 0.5951 1
Toxoplasma gondii ABC1 family protein 0.0036 0.02 0.0336
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.02 0.5242
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.009 0.2367
Mycobacterium tuberculosis Conserved protein 0.0036 0.02 0.0336
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0128 0.0215
Loa Loa (eye worm) hypothetical protein 0.0024 0.0128 0.3355
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0969 0.5951 1
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Brugia malayi beta-lactamase family protein 0.0036 0.02 0.5242
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0066 0.0382 0.0497
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0066 0.0382 0.0497
Loa Loa (eye worm) hypothetical protein 0.0066 0.0382 1
Onchocerca volvulus 0.0066 0.0382 1
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0066 0.0382 0.0641
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.0382 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.009 0.009
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0066 0.0382 0.0641
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0128 0.0215
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0066 0.0382 1
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0066 0.0382 0.0641
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0253 0.0822
Toxoplasma gondii exonuclease III APE 0.0018 0.009 0.0152
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0153 0.4001
Loa Loa (eye worm) beta-lactamase 0.0036 0.02 0.5242
Mycobacterium ulcerans oxidoreductase 0.0066 0.0382 0.0497
Loa Loa (eye worm) retinol dehydrogenase 12 0.0066 0.0382 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0066 0.0382 0.0382
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0021 0.0021
Mycobacterium tuberculosis Conserved protein 0.0036 0.02 0.0336
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.02 0.0336
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.02 0.0336
Schistosoma mansoni cpg binding protein 0.0028 0.0153 0.0497
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0066 0.0382 0.0497
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0066 0.0382 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0066 0.0382 0.0641
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0066 0.0382 0.0497
Onchocerca volvulus 0.0036 0.02 0.5242
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Trichomonas vaginalis hypothetical protein 0.0969 0.5951 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0066 0.0382 0.0641
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.02 0.0336
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.0382 1
Brugia malayi hypothetical protein 0.0016 0.0075 0.1954
Schistosoma mansoni cpg binding protein 0.003 0.0163 0.053
Onchocerca volvulus 0.0036 0.02 0.5242
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0066 0.0382 0.0497
Brugia malayi beta-lactamase family protein 0.0036 0.02 0.5242
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Mycobacterium leprae 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI 0.0066 0.0382 0.0316
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.009 0.2367
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0017 0.0028
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0021 0.0068
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.02 0.0336
Echinococcus multilocularis cpg binding protein 0.003 0.0163 0.0163
Mycobacterium tuberculosis Probable oxidoreductase 0.0066 0.0382 0.0641
Leishmania major oxidoreductase-like protein 0.0066 0.0382 1
Schistosoma mansoni ap endonuclease 0.0018 0.009 0.0294
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.02 0.0336
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.02 0.0652
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0641
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0066 0.0382 0.0497
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.02 0.0336
Trichomonas vaginalis esterase, putative 0.0036 0.02 0.0336
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0031 0.0031
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0253 0.6615
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0066 0.0382 0.0497
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.009 0.2367
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0128 0.0215
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0066 0.0382 1
Trypanosoma brucei pteridine reductase 1 0.0066 0.0382 1
Schistosoma mansoni hypothetical protein 0.0011 0.0045 0.0146
Schistosoma mansoni ap endonuclease 0.0018 0.009 0.0294
Trichomonas vaginalis helicase, putative 0.0006 0.0017 0.0028
Onchocerca volvulus 0.0028 0.0153 0.4001
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0021 0.0068
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0017 0.0028
Mycobacterium ulcerans beta-lactamase 0.0036 0.02 0.0187
Echinococcus granulosus cpg binding protein 0.003 0.0163 0.053
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0045 0.0045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0253 0.0822
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0253 0.0253
Schistosoma mansoni hypothetical protein 0.0502 0.3071 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.009 0.2367
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0066 0.0382 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0017 0.0028
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.02 0.0336
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.02 0.5242
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.5242
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.1401 0.2355
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0253 0.0822
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0066 0.0382 0.0497
Schistosoma mansoni hypothetical protein 0.0502 0.3071 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.02 0.0652
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.009 0.2367
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0021 0.0068
Mycobacterium ulcerans short chain dehydrogenase 0.0066 0.0382 0.0497
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0253 0.0253
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.009 0.2367
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0066 0.0382 1
Mycobacterium ulcerans lipase LipD 0.0036 0.02 0.0187
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.02 0.0336
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.5242
Loa Loa (eye worm) oxidoreductase 0.0066 0.0382 1
Schistosoma mansoni cpg binding protein 0.003 0.0163 0.053
Brugia malayi hypothetical protein 0.0024 0.0128 0.3355
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0066 0.0382 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.009 1
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0066 0.0382 0.0641
Brugia malayi CXXC zinc finger family protein 0.0028 0.0153 0.4001
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0382 0.0497
Onchocerca volvulus 0.0066 0.0382 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0031 0.0806
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0017 0.0028
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.02 0.0187
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.02 0.0336
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0128 0.3355
Echinococcus granulosus geminin 0.0502 0.3071 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.02 0.5242
Mycobacterium ulcerans hypothetical protein 0.0036 0.02 0.0187

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Inhibition of PTP1B at 100 uM ChEMBL. 17095232

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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