Detailed information for compound 102343

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.825 | Formula: C21H18ClNO4
  • H donors: 1 H acceptors: 3 LogP: 4.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(/C=C/CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C21H18ClNO4/c1-13-17(4-3-5-20(24)25)18-12-16(27-2)10-11-19(18)23(13)21(26)14-6-8-15(22)9-7-14/h3-4,6-12H,5H2,1-2H3,(H,24,25)/b4-3+
  • InChiKey: JAKXFAAEEVMATH-ONEGZZNKSA-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
Loa Loa (eye worm) hypothetical protein 0.0011 0.0484 0.1095
Echinococcus granulosus neuroligin 0.0011 0.0484 0.1095
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.7897 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0017 0.0851 0.1981
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0194 0.0393
Brugia malayi hypothetical protein 0.0011 0.0484 0.1095
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.7897 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0011 0.0484 0.1095
Loa Loa (eye worm) hypothetical protein 0.0011 0.0484 0.1095
Loa Loa (eye worm) carboxylesterase 0.0067 0.4168 1
Echinococcus multilocularis neuroligin 0.0011 0.0484 0.1095
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0017 0.0851 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Brugia malayi Carboxylesterase family protein 0.0011 0.0484 0.1095
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0004 0.0031 0.5
Plasmodium falciparum glutathione reductase 0.0017 0.0851 0.2803
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0017 0.0851 0.2803
Onchocerca volvulus 0.0011 0.0484 0.2923
Echinococcus granulosus carboxylesterase 5A 0.0067 0.4168 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.7077 0.8958
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0851 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.2954 0.3716
Brugia malayi glutathione reductase 0.0048 0.2954 0.7065
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.365 0.365
Loa Loa (eye worm) hypothetical protein 0.0011 0.0484 0.1095
Brugia malayi Carboxylesterase family protein 0.0067 0.4168 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Schistosoma mansoni cpg binding protein 0.0029 0.1686 0.1686
Schistosoma mansoni sulfide quinone reductase 0.0004 0.0031 0.0031
Plasmodium falciparum thioredoxin reductase 0.0017 0.0851 0.2803
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0153 0.149
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0004 0.0031 0.5
Onchocerca volvulus 0.0011 0.0484 0.2923
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0153 0.149
Onchocerca volvulus 0.0011 0.0484 0.2923
Brugia malayi F/Y-rich N-terminus family protein 0.0008 0.0299 0.0647
Loa Loa (eye worm) hypothetical protein 0.0067 0.4168 1
Echinococcus granulosus acetylcholinesterase 0.0067 0.4168 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0851 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.7897 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0555 0.1265
Mycobacterium ulcerans carboxylesterase, LipT 0.0011 0.0484 0.5529
Schistosoma mansoni acetylcholinesterase 0.0011 0.0484 0.0484
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0851 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Loa Loa (eye worm) hypothetical protein 0.0011 0.0484 0.1095
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0851 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0851 0.2803
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0004 0.0031 0.5
Echinococcus granulosus acetylcholinesterase 0.0067 0.4168 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0306 0.0664
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0017 0.0851 0.2803
Echinococcus multilocularis acetylcholinesterase 0.0067 0.4168 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.7077 0.8958
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Onchocerca volvulus 0.0028 0.1581 1
Brugia malayi Carboxylesterase family protein 0.0011 0.0484 0.1095
Entamoeba histolytica thioredoxin reductase, putative 0.0004 0.0031 0.5
Trypanosoma brucei trypanothione reductase 0.0048 0.2954 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0484 0.1095
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0851 0.2803
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0011 0.0484 0.0576
Echinococcus granulosus para nitrobenzyl esterase 0.0011 0.0484 0.1095
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.1581 0.3745
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0011 0.0484 0.5529
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.4168 1
Toxoplasma gondii NADPH-glutathione reductase 0.0017 0.0851 0.256
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0851 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0011 0.0484 0.0484
Schistosoma mansoni hypothetical protein 0.0004 0.0031 0.0031
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.011 0.7077 0.8958
Trichomonas vaginalis spcc417.12 protein, putative 0.0011 0.0484 0.5529
Toxoplasma gondii thioredoxin reductase 0.0048 0.2954 0.9133
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0153 0.149
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.2954 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0017 0.0851 0.1981
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0194 0.0393
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0017 0.0851 0.2803
Schistosoma mansoni glutamate synthase 0.0004 0.0031 0.0031
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0153 0.149
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0851 0.1981
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0153 0.149
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.7077 0.8958
Loa Loa (eye worm) carboxylesterase 0.0011 0.0484 0.1095
Schistosoma mansoni gliotactin 0.0011 0.0484 0.0484
Schistosoma mansoni glutamate synthase 0.0004 0.0031 0.0031
Plasmodium falciparum thioredoxin reductase 0.0048 0.2954 1
Echinococcus multilocularis cpg binding protein 0.0029 0.1686 0.4
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0306 0.0664
Loa Loa (eye worm) hypothetical protein 0.0011 0.0484 0.1095
Loa Loa (eye worm) hypothetical protein 0.0011 0.0484 0.1095
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0194 0.0393
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0011 0.0484 0.1095
Schistosoma mansoni cpg binding protein 0.0029 0.1686 0.1686
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0011 0.0484 0.0484
Loa Loa (eye worm) hypothetical protein 0.0067 0.4168 1
Schistosoma mansoni glutamate synthase 0.0004 0.0031 0.0031
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.2954 0.7065
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0194 0.0194
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0017 0.0851 0.2803
Schistosoma mansoni sulfide quinone reductase 0.0004 0.0031 0.0031
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0017 0.0851 0.0851
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0017 0.0851 0.2803
Echinococcus multilocularis para nitrobenzyl esterase 0.0011 0.0484 0.1095
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.4168 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0017 0.0851 0.256
Onchocerca volvulus 0.0011 0.0484 0.2923
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.3232 1
Treponema pallidum NADH oxidase 0.0017 0.0851 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0011 0.0484 0.0484
Plasmodium falciparum glutathione reductase 0.0048 0.2954 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0017 0.0851 0.2803
Mycobacterium tuberculosis Probable reductase 0.011 0.7077 0.8958
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.2954 0.7065
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0004 0.0031 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0011 0.0484 0.0484
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0017 0.0851 0.2803
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.2954 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0017 0.0851 0.2803
Entamoeba histolytica disulphide oxidoreductase, putative 0.0004 0.0031 0.5
Brugia malayi Thioredoxin reductase 0.0048 0.2954 0.7065
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.4168 0.4168
Brugia malayi Carboxylesterase family protein 0.0011 0.0484 0.1095
Leishmania major trypanothione reductase 0.0048 0.2954 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.7077 0.8958
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Trichomonas vaginalis helicase, putative 0.0006 0.0153 0.149
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.7897 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Trypanosoma cruzi trypanothione reductase, putative 0.0017 0.0851 0.2803
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0004 0.0031 0.5
Echinococcus granulosus cpg binding protein 0.0029 0.1686 0.4
Brugia malayi CXXC zinc finger family protein 0.0028 0.1581 0.3745
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0153 0.149
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0851 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0011 0.0484 0.0484
Echinococcus multilocularis BC026374 protein (S09 family) 0.0011 0.0484 0.1095
Schistosoma mansoni disulfide oxidoreductase 0.0004 0.0031 0.0031
Loa Loa (eye worm) glutathione reductase 0.0048 0.2954 0.7065
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0153 0.149
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.7077 0.8958
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0851 1
Loa Loa (eye worm) carboxylesterase 0.0011 0.0484 0.1095
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0851 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0011 0.0484 0.0576
Echinococcus multilocularis acetylcholinesterase 0.0067 0.4168 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0555 0.1265
Onchocerca volvulus 0.0011 0.0484 0.2923
Plasmodium vivax glutathione reductase, putative 0.0048 0.2954 1
Brugia malayi Carboxylesterase family protein 0.0011 0.0484 0.1095
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0017 0.0851 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0017 0.0851 0.2803
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0153 0.149
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0017 0.0851 0.1042
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.2954 0.7065
Schistosoma mansoni cpg binding protein 0.0028 0.1581 0.1581
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0011 0.0484 0.0576
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0306 0.0664
Brugia malayi Carboxylesterase family protein 0.0067 0.4168 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0194 0.0393
Echinococcus granulosus BC026374 protein S09 family 0.0011 0.0484 0.1095
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0851 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0153 0.149

Activities

Activity type Activity value Assay description Source Reference
Analgesic (functional) = 10 % Analgesic activity was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 1 hr. ChEMBL. 3669013
Analgesic (functional) = 30 % Analgesic activity was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 4 hr. ChEMBL. 3669013
Analgesic (functional) = 30 % Analgesic activity was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 8 hr. ChEMBL. 3669013
Drug level (functional) < 1 ug ml-1 Plasma drug level was measured in rat yeast induced hyperalgesia assay in presence of indomethacin at a dose of 30 mg/kg for 1 hr. ChEMBL. 3669013
Drug level (functional) < 1 ug ml-1 Plasma drug level was measured in rat yeast induced hyperalgesia assay in presence of indomethacin at a dose of 30 mg/kg for 4 hr. ChEMBL. 3669013
Drug level (functional) < 1 ug ml-1 Plasma drug level was measured in rat yeast induced hyperalgesia assay in presence of indomethacin at a dose of 30 mg/kg for 8 hr. ChEMBL. 3669013
Drug level (functional) = 10 ug ml-1 Plasma drug level was measured in rat yeast induced hyperalgesia assay in presence of drug 6 or 7 at a dose of 30 mg/kg for 8 hr. ChEMBL. 3669013
Drug level (functional) = 17 ug ml-1 Plasma drug level was measured in rat yeast induced hyperalgesia assay in presence of drug 6 or 7 at a dose of 30 mg/kg for 4 hr. ChEMBL. 3669013
Drug level (functional) = 26 ug ml-1 Plasma drug level was measured in rat yeast induced hyperalgesia assay in presence of drug 6 or 7 at a dose of 30 mg/kg for 1 hr. ChEMBL. 3669013
Inflamed (functional) = 14.2 mmHg Vocalization threshold value was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 1 hr. ChEMBL. 3669013
Inflamed (functional) = 20.2 mmHg Vocalization threshold value was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 4 hr. ChEMBL. 3669013
Inflamed (functional) = 21.6 mmHg Vocalization threshold value was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 8 hr. ChEMBL. 3669013
Inhibition (functional) = 19 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 1 hr ChEMBL. 3669013
Inhibition (functional) = 19 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 1 hr ChEMBL. 3669013
Inhibition (functional) = 28 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 6 hr ChEMBL. 3669013
Inhibition (functional) = 28 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 6 hr ChEMBL. 3669013
Inhibition (functional) = 32 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 2 hr ChEMBL. 3669013
Inhibition (functional) = 32 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 2 hr ChEMBL. 3669013
Inhibition (functional) = 46 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 4 hr ChEMBL. 3669013
Inhibition (functional) = 46 % Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 4 hr ChEMBL. 3669013
Normal (functional) = 23.4 mmHg Vocalization threshold value was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 4 hr. ChEMBL. 3669013
Normal (functional) = 25.4 mmHg Vocalization threshold value was measured in rat yeast induced hyperalgesia assay at a dose of 30 mg/kg for 8 hr. ChEMBL. 3669013
Normal (functional) = 25.8 mmHg Vocalization threshold value was measured in rat yeast induced hyperalgesia assay at a dose of 10 mg/kg for 1 hr. ChEMBL. 3669013
Writhes (functional) = 23 Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 4 hr ChEMBL. 3669013
Writhes (functional) = 28.6 Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 2 hr ChEMBL. 3669013
Writhes (functional) = 29.5 Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 6 hr ChEMBL. 3669013
Writhes (functional) = 34 Inhibition of phenylbenzoquinone writhing in mice was tested at the dose of 30 mg/kg for 1 hr ChEMBL. 3669013

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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