Detailed information for compound 1123030

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.433 | Formula: C21H25FN2O4
  • H donors: 2 H acceptors: 2 LogP: 1.51 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@H](C(=O)NCc1ccc(cc1)COCc1cccc(c1)F)NC(=O)C
  • InChi: 1S/C21H25FN2O4/c1-15(25)24-20(14-27-2)21(26)23-11-16-6-8-17(9-7-16)12-28-13-18-4-3-5-19(22)10-18/h3-10,20H,11-14H2,1-2H3,(H,23,26)(H,24,25)/t20-/m1/s1
  • InChiKey: XEHISWRJQUGZIQ-HXUWFJFHSA-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
Schistosoma mansoni purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Schistosoma mansoni carbonic anhydrase 0.0973 0.5336 0.5333
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0166 0.0765 0.2874
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0034 0.002 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0973 0.5336 0.5333
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0166 0.0765 1
Echinococcus granulosus tumor protein p63 0.0345 0.1782 0.1782
Loa Loa (eye worm) hypothetical protein 0.0051 0.0112 0.0106
Echinococcus multilocularis purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1308 0.7234 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0166 0.0765 0.1551
Onchocerca volvulus Matrix metalloproteinase homolog 0.0896 0.4899 1
Echinococcus multilocularis thymidine phosphorylase 0.1308 0.7234 0.7232
Plasmodium falciparum carbonic anhydrase 0.0973 0.5336 1
Loa Loa (eye worm) hypothetical protein 0.0404 0.2113 0.2108
Treponema pallidum pfs protein (pfs) 0.0034 0.002 0.5
Loa Loa (eye worm) matrixin family protein 0.0976 0.5356 0.5353
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0034 0.002 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0492 0.2612 1
Schistosoma mansoni hypothetical protein 0.0573 0.3069 0.3064
Loa Loa (eye worm) hypothetical protein 0.0973 0.5336 0.5333
Echinococcus multilocularis purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Brugia malayi Matrixin family protein 0.0404 0.2113 0.2108
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Echinococcus multilocularis purine nucleoside phosphorylase 0.0131 0.0571 0.0564
Onchocerca volvulus 0.0573 0.3069 0.626
Loa Loa (eye worm) uridine phosphorylase 0.0034 0.002 0.0014
Schistosoma mansoni methylthioadenosine phosphorylase 0.0034 0.002 0.0014
Schistosoma mansoni methylthioadenosine phosphorylase 0.0034 0.002 0.0014
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0112 0.0106
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Echinococcus multilocularis uridine phosphorylase 1 0.0034 0.002 0.0014
Toxoplasma gondii phosphorylase family protein 0.0034 0.002 0.0026
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0166 0.0765 0.6011
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.1468 0.8142 0.8142
Schistosoma mansoni methylthioadenosine phosphorylase 0.0034 0.002 0.0014
Trypanosoma brucei carbonic anhydrase-like protein 0.1796 1 1
Onchocerca volvulus 0.0253 0.1259 0.2561
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0131 0.0571 0.0564
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1796 1 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0034 0.002 0.0014
Mycobacterium ulcerans thymidine phosphorylase 0.1308 0.7234 1
Mycobacterium ulcerans hydrolase 0.0492 0.2612 0.3592
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0034 0.002 0.5
Schistosoma mansoni uridine phosphorylase 0.0034 0.002 0.0014
Entamoeba histolytica hypothetical protein 0.0034 0.002 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0973 0.5336 0.5333
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0973 0.5336 0.5333
Onchocerca volvulus 0.0404 0.2113 0.4306
Toxoplasma gondii hypothetical protein 0.0973 0.5336 1
Brugia malayi Pre-SET motif family protein 0.0222 0.1085 0.108
Schistosoma mansoni carbonic anhydrase-related 0.0973 0.5336 0.5333
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0166 0.0765 0.1032
Chlamydia trachomatis AMP nucleosidase 0.0034 0.002 0.5
Echinococcus granulosus microtubule associated protein 2 0.0705 0.382 0.382
Treponema pallidum uridine phosphorylase (udp) 0.0034 0.002 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0973 0.5336 0.5333
Brugia malayi Matrixin family protein 0.0404 0.2113 0.2108
Echinococcus multilocularis carbonic anhydrase 0.0973 0.5336 0.5333
Brugia malayi Matrixin family protein 0.0976 0.5356 0.5353
Schistosoma mansoni uridine phosphorylase 0.0034 0.002 0.0014
Loa Loa (eye worm) hypothetical protein 0.0404 0.2113 0.2108
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0034 0.002 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0404 0.2113 0.2108
Toxoplasma gondii phosphorylase family protein 0.0034 0.002 0.0026
Loa Loa (eye worm) matrix metalloproteinase 0.0404 0.2113 0.2108
Onchocerca volvulus Matrilysin homolog 0.0404 0.2113 0.4306
Echinococcus granulosus carbonic anhydrase 0.0973 0.5336 0.5336
Toxoplasma gondii Purine nucleoside phosphorylase 0.0034 0.002 0.0026
Schistosoma mansoni microtubule-associated protein tau 0.0705 0.382 0.3816
Echinococcus multilocularis carbonic anhydrase 0.0973 0.5336 0.5333
Echinococcus multilocularis purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Schistosoma mansoni purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0582 0.3121 0.3116
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1796 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0034 0.002 0.0014
Brugia malayi Hemopexin family protein 0.0573 0.3069 0.3064
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0034 0.002 1
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0166 0.0765 0.1032
Echinococcus multilocularis carbonic anhydrase II 0.1796 1 1
Echinococcus multilocularis tumor protein p63 0.0345 0.1782 0.1776
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0369 0.1917 0.2629
Echinococcus granulosus carbonic anhydrase 0.0973 0.5336 0.5336
Brugia malayi Matrixin family protein 0.0404 0.2113 0.2108
Echinococcus multilocularis microtubule associated protein 2 0.0705 0.382 0.3816
Schistosoma mansoni hypothetical protein 0.0973 0.5336 0.5333
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.0548 0.0542
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1796 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0973 0.5336 0.5333
Echinococcus multilocularis purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Echinococcus granulosus methylthioadenosine phosphorylase 0.0034 0.002 0.002
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0973 0.5336 0.5333
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0034 0.002 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0034 0.002 0.5
Loa Loa (eye worm) hypothetical protein 0.0404 0.2113 0.2108
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0492 0.2612 0.3592
Leishmania major carbonic anhydrase-like protein 0.1796 1 1
Brugia malayi MTAP 0.0034 0.002 0.0014
Echinococcus multilocularis purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1468 0.8142 0.8141
Echinococcus granulosus carbonic anhydrase 0.0973 0.5336 0.5336
Echinococcus multilocularis purine nucleoside phosphorylase 0.0166 0.0765 0.0759
Loa Loa (eye worm) hypothetical protein 0.0492 0.2612 0.2607
Loa Loa (eye worm) hypothetical protein 0.0973 0.5336 0.5333
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1796 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0973 0.5336 0.5333
Onchocerca volvulus Matrilysin homolog 0.0896 0.4899 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0131 0.0571 0.0564
Loa Loa (eye worm) hypothetical protein 0.0973 0.5336 0.5333
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0973 0.5336 0.5333
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1796 1 1
Brugia malayi Matrixin family protein 0.0404 0.2113 0.2108
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1796 1 1
Echinococcus granulosus carbonic anhydrase II 0.1796 1 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0492 0.2612 0.2607
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.0548 0.0542
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0369 0.1917 0.7318
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Brugia malayi uridine phosphorylase family protein 0.0034 0.002 0.0014
Echinococcus granulosus thymidine phosphorylase 0.1308 0.7234 0.7234
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0034 0.002 0.5
Brugia malayi MH2 domain containing protein 0.0128 0.0548 0.0542
Onchocerca volvulus 0.0051 0.0112 0.0216
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0131 0.0571 0.0571
Loa Loa (eye worm) carbonic anhydrase 3 0.1796 1 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0369 0.1917 0.2629
Echinococcus granulosus purine nucleoside phosphorylase 0.0166 0.0765 0.0765
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0166 0.0765 0.0759
Trichomonas vaginalis set domain proteins, putative 0.0253 0.1259 1
Echinococcus granulosus uridine phosphorylase 1 0.0034 0.002 0.002
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.1085 0.108
Echinococcus multilocularis carbonic anhydrase 0.0973 0.5336 0.5333
Loa Loa (eye worm) matrixin family protein 0.0896 0.4899 0.4896

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 30 mg kg-1 Anticonvulsant activity in ip dosed albino mouse assessed as inhibition of maximal electroshock-induced seizures after 0.5 hrs ChEMBL. 20394379
TD50 (ADMET) = 30 mg kg-1 Toxicity in ip dosed albino mouse after 0.5 hrs by rotarod test ChEMBL. 20394379

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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