Detailed information for compound 104415

Basic information

Technical information
  • TDR Targets ID: 104415
  • Name: [5-amino-2-(4-amino-3-fluorophenyl)-6,8-diflu oro-4-oxochromen-7-yl]methyl octadecanoate
  • MW: 602.727 | Formula: C34H45F3N2O4
  • H donors: 2 H acceptors: 2 LogP: 10.77 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCCCC(=O)OCc1c(F)c(N)c2c(c1F)oc(cc2=O)c1ccc(c(c1)F)N
  • InChi: 1S/C34H45F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(41)42-22-24-31(36)33(39)30-27(40)21-28(43-34(30)32(24)37)23-18-19-26(38)25(35)20-23/h18-21H,2-17,22,38-39H2,1H3
  • InChiKey: KJYMXJBIGAFSKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [5-amino-2-(4-amino-3-fluoro-phenyl)-6,8-difluoro-4-oxo-chromen-7-yl]methyl octadecanoate
  • octadecanoic acid [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxo-1-benzopyran-7-yl]methyl ester
  • [5-azanyl-2-(4-azanyl-3-fluoro-phenyl)-6,8-difluoro-4-oxo-chromen-7-yl]methyl octadecanoate
  • stearic acid [5-amino-2-(4-amino-3-fluoro-phenyl)-6,8-difluoro-4-keto-chromen-7-yl]methyl ester
  • octadecanoic acid [5-amino-2-(4-amino-3-fluorophenyl)-6,8-difluoro-4-oxo-7-chromenyl]methyl ester

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
Trypanosoma brucei trypanothione reductase 0.0125 0.0893 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0043 0.011 0.0623
Giardia lamblia NADPH oxidoreductase, putative 0.1077 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0164 0.0489
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0043 0.011 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0164 0.0824
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0043 0.011 0.038
Echinococcus multilocularis thioredoxin glutathione reductase 0.0126 0.0897 0.6551
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trypanosoma cruzi trypanothione reductase, putative 0.0043 0.011 0.0623
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0058 0.0651
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis conserved hypothetical protein 0.0808 0.7425 0.741
Brugia malayi glutathione reductase 0.0125 0.0893 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Mycobacterium tuberculosis Possible penicillin-binding protein 0.017 0.132 0.9222
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.0269 0.227 0.2224
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0043 0.011 0.0623
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0043 0.011 0.0623
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0043 0.011 0.0623
Leishmania major trypanothione reductase 0.0125 0.0893 1
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0043 0.011 0.0623
Mycobacterium tuberculosis Probable oxidoreductase 0.0181 0.1427 1
Treponema pallidum NADH oxidase 0.0043 0.011 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0043 0.011 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0043 0.011 0.1234
Trichomonas vaginalis glutathione reductase, putative 0.0043 0.011 0.0052
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0164 0.0824
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0043 0.011 0.0406
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0181 0.1427 1
Brugia malayi Thioredoxin reductase 0.0125 0.0893 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0164 0.1263
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.1077 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0043 0.011 0.0623
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Plasmodium falciparum thioredoxin reductase 0.0125 0.0893 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0149 0.1122 0.7771
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0043 0.011 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0043 0.011 0.0623
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Plasmodium vivax thioredoxin reductase, putative 0.0125 0.0893 1
Plasmodium falciparum thioredoxin reductase 0.0043 0.011 0.0623
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0181 0.1427 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0149 0.1122 0.7771
Echinococcus granulosus geminin 0.0172 0.1338 1
Schistosoma mansoni hypothetical protein 0.0172 0.1338 0.594
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0043 0.011 0.0623
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0149 0.1122 0.7771
Giardia lamblia NADPH oxidoreductase, putative 0.1077 1 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0043 0.011 0.0623
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Loa Loa (eye worm) glutathione reductase 0.0125 0.0893 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0269 0.227 0.2224
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0164 0.0824
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Plasmodium falciparum glutathione reductase 0.0043 0.011 0.0623
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.1077 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0125 0.0893 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0126 0.0897 0.6551
Giardia lamblia NADH oxidase lateral transfer candidate 0.0043 0.011 0.0052
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Plasmodium vivax glutathione reductase, putative 0.0125 0.0893 1
Schistosoma mansoni hypothetical protein 0.0172 0.1338 0.594
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Entamoeba histolytica modulator of drug activity B homolog, putative 0.0269 0.227 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0043 0.011 1
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Entamoeba histolytica hypothetical protein 0.0269 0.227 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0043 0.011 0.0623
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Echinococcus multilocularis geminin 0.0172 0.1338 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0043 0.011 0.0241
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0125 0.0893 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Trichomonas vaginalis mercuric reductase, putative 0.0043 0.011 0.0052
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0043 0.011 0.0406
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.0269 0.227 1
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0164 0.1832
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0181 0.1427 1
Toxoplasma gondii thioredoxin reductase 0.0125 0.0893 1
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0269 0.227 0.2224
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0043 0.011 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.227 0.2224
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0043 0.011 0.0623
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0043 0.011 0.0623
Mycobacterium tuberculosis Probable reductase 0.0149 0.1122 0.7771
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0164 0.0489
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0043 0.011 0.0623
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0149 0.1122 0.7771
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0043 0.011 1
Trichomonas vaginalis conserved hypothetical protein 0.1077 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0164 0.0824
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0164 0.0489
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.1077 1 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0149 0.1122 0.7771
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0125 0.0893 0.6102
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Trichomonas vaginalis modulator of drug activity B, putative 0.0269 0.227 0.2224
Plasmodium falciparum glutathione reductase 0.0125 0.0893 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0043 0.011 0.0623
Toxoplasma gondii NADPH-glutathione reductase 0.0043 0.011 0.0623

Activities

Activity type Activity value Assay description Source Reference
Body weight change (functional) = 4.8 % Compound was tested for percentage Body weight change in vivo against MCF-7 cells implanted into Nude Mice, Dosage of the compound 25(mg/kg) ChEMBL. 9622547
Body weight change (functional) = 4.8 % Compound was tested for percentage Body weight change in vivo against MCF-7 cells implanted into Nude Mice, Dosage of the compound 25(mg/kg) ChEMBL. 9622547
IC50 (functional) > 10 uM In vitro cytotoxicity against MCF-7 cell lines, treated for 3 days then uptake of neutral red dye was measured ChEMBL. 9622547
IC50 (functional) > 10 uM In vitro cytotoxicity against MCF-7 cell lines, treated for 3 days then uptake of neutral red dye was measured ChEMBL. 9622547
IC50 (functional) > 100 uM In vitro cytotoxicity against HeLa S3 cell lines, treated for 3 days then uptake of neutral red dye was measured ChEMBL. 9622547
IC50 (functional) > 100 uM In vitro cytotoxicity against HeLa S3 cell lines, treated for 3 days then uptake of neutral red dye was measured ChEMBL. 9622547
T/C min (functional) = 20 % Ratio of tumor growth rate of the drug-treated group relative to that of the control group at a dose of 25 mg/kg ChEMBL. 9622547
T/C min (functional) = 20 % Ratio of tumor growth rate of the drug-treated group relative to that of the control group at a dose of 25 mg/kg ChEMBL. 9622547

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9622547

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.

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