Detailed information for compound 230887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.321 | Formula: C16H17F2N3O3
  • H donors: 2 H acceptors: 3 LogP: -0.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCn1cc(C(=O)O)c(=O)c2c1cc(c(c2)F)N1C[C@H]([C@@H]1C)N
  • InChi: 1S/C16H17F2N3O3/c1-8-12(19)7-21(8)14-5-13-9(4-11(14)18)15(22)10(16(23)24)6-20(13)3-2-17/h4-6,8,12H,2-3,7,19H2,1H3,(H,23,24)/t8-,12+/m0/s1
  • InChiKey: ABONBPPQUQZVNH-QPUJVOFHSA-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
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.9096 0.9096
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1929 0.2121
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1929 0.1929
Echinococcus granulosus FTZ F1 alpha 0.0031 0.07 0.0796
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0023 0.0122 0.0134
Loa Loa (eye worm) hypothetical protein 0.0137 0.8643 0.9501
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0031 0.07 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.07 0.077
Schistosoma mansoni gliotactin 0.0023 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1929 0.1929
Schistosoma mansoni acetylcholinesterase 0.0023 0.0122 0.0122
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1929 0.1929
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Brugia malayi Carboxylesterase family protein 0.0023 0.0122 0.0134
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0129 0.8024 0.8024
Schistosoma mansoni retinoic acid receptor RXR 0.0031 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.07 0.077
Onchocerca volvulus 0.0023 0.0122 0.0252
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Brugia malayi Carboxylesterase family protein 0.0137 0.8643 0.9501
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.0122 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0031 0.07 0.077
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0031 0.07 0.077
Brugia malayi Animal haem peroxidase family protein 0.0086 0.4832 0.5312
Onchocerca volvulus Peroxidase homolog 0.0086 0.4832 1
Brugia malayi Blistered cuticle protein 3 0.0086 0.4832 0.5312
Onchocerca volvulus 0.0023 0.0122 0.0252
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1929 0.2121
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Loa Loa (eye worm) animal heme peroxidase 0.0086 0.4832 0.5312
Loa Loa (eye worm) animal heme peroxidase 0.0086 0.4832 0.5312
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.1276 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0031 0.07 0.07
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.07 0.077
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1047 0.119
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0031 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0031 0.07 0.0796
Brugia malayi Animal haem peroxidase family protein 0.0086 0.4832 0.5312
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.1538 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0031 0.07 0.07
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.7689 0.8742
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0122 0.0122
Echinococcus granulosus peroxidasin 0.0086 0.4832 0.5493
Echinococcus granulosus neuroligin 0.0023 0.0122 0.0139
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0031 0.07 0.1449
Onchocerca volvulus Peroxidasin homolog 0.0086 0.4832 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0031 0.07 0.077
Brugia malayi Animal haem peroxidase family protein 0.0086 0.4832 0.5312
Brugia malayi ecdysteroid receptor 0.0031 0.07 0.077
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0031 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0137 0.8643 0.9501
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.9096 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0031 0.07 0.07
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0031 0.07 0.077
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1047 0.1047
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0031 0.07 0.077
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0031 0.07 0.077
Echinococcus multilocularis ecdysone induced protein 78C 0.0031 0.07 0.07
Schistosoma mansoni peroxidasin 0.0086 0.4832 0.4832
Brugia malayi Nuclear hormone receptor-like 1 0.0031 0.07 0.077
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Loa Loa (eye worm) hypothetical protein 0.0023 0.0122 0.0134
Brugia malayi photoreceptor-specific nuclear receptor 0.0031 0.07 0.077
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0122 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Loa Loa (eye worm) steroid hormone receptor 0.0031 0.07 0.077
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.07 0.07
Echinococcus granulosus acetylcholinesterase 0.0137 0.8643 0.9826
Echinococcus multilocularis neuroligin 0.0023 0.0122 0.0122
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0031 0.07 0.077
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.1538 0.5
Brugia malayi Animal haem peroxidase family protein 0.0086 0.4832 0.5312
Loa Loa (eye worm) hypothetical protein 0.0023 0.0122 0.0134
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.1538 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0023 0.0122 0.0122
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0031 0.07 0.07
Echinococcus granulosus carboxylesterase 5A 0.0137 0.8643 0.9826
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Onchocerca volvulus 0.0023 0.0122 0.0252
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.07 0.0796
Loa Loa (eye worm) blistered cuticle protein 3 0.0086 0.4832 0.5312
Brugia malayi Carboxylesterase family protein 0.0023 0.0122 0.0134
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1929 0.2193
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0031 0.07 0.077
Schistosoma mansoni lipoxygenase 0.009 0.5125 0.5125
Onchocerca volvulus Chorion peroxidase homolog 0.0086 0.4832 1
Schistosoma mansoni hypothetical protein 0.0036 0.1047 0.1047
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0031 0.07 0.077
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.8796 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.7689 0.7689
Brugia malayi hypothetical protein 0.0086 0.4832 0.5312
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0031 0.07 0.077
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1929 0.1929
Echinococcus multilocularis peroxidasin 0.0086 0.4832 0.4832
Echinococcus multilocularis acetylcholinesterase 0.0137 0.8643 0.8643
Loa Loa (eye worm) carboxylesterase 0.0023 0.0122 0.0134
Brugia malayi Carboxylesterase family protein 0.0023 0.0122 0.0134
Echinococcus granulosus ecdysone induced protein 78C 0.0031 0.07 0.0796
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0031 0.07 0.077
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.0122 0.0122
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.1538 0.1749
Onchocerca volvulus 0.0031 0.07 0.1449
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.1538 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0031 0.07 0.077
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1929 0.2193
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0031 0.07 0.077
Onchocerca volvulus Dual oxidase homolog 0.0086 0.4832 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.0122 0.0122
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0031 0.07 0.077
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0122 0.5
Loa Loa (eye worm) carboxylesterase 0.0137 0.8643 0.9501
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1929 0.1929
Echinococcus multilocularis BC026374 protein (S09 family) 0.0023 0.0122 0.0122
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 0.8643 0.8643
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.9096 0.9096
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0023 0.0122 0.0139
Echinococcus multilocularis FTZ F1 alpha 0.0031 0.07 0.07
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.0122 0.5
Brugia malayi Carboxylesterase family protein 0.0137 0.8643 0.9501
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1276 1
Onchocerca volvulus 0.0086 0.4832 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Brugia malayi nuclear hormone receptor 0.0031 0.07 0.077
Brugia malayi steroid hormone receptor 0.0031 0.07 0.077
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0031 0.07 0.0796
Loa Loa (eye worm) hypothetical protein 0.0023 0.0122 0.0134
Loa Loa (eye worm) animal heme peroxidase 0.0086 0.4832 0.5312
Onchocerca volvulus Peroxidase homolog 0.0086 0.4832 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0031 0.07 0.077
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.1538 1
Onchocerca volvulus 0.0023 0.0122 0.0252
Onchocerca volvulus Peroxidasin homolog 0.0086 0.4832 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.07 0.0796
Schistosoma mansoni coup transcription factor 0.0031 0.07 0.07
Echinococcus granulosus para nitrobenzyl esterase 0.0023 0.0122 0.0139
Schistosoma mansoni RAR-like nuclear receptor 0.0031 0.07 0.07
Onchocerca volvulus Protein ultraspiracle homolog 0.0031 0.07 0.1449
Loa Loa (eye worm) hypothetical protein 0.0023 0.0122 0.0134
Schistosoma mansoni thyroid hormone receptor 0.0155 1 1
Schistosoma mansoni nuclear hormone receptor 0.0031 0.07 0.07
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0031 0.07 0.07
Onchocerca volvulus Bile acid receptor homolog 0.0031 0.07 0.1449
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0031 0.07 0.07
Loa Loa (eye worm) acetyltransferase 0.0143 0.9096 1
Brugia malayi Peroxidasin 0.0086 0.4832 0.5312
Echinococcus granulosus acetylcholinesterase 0.0137 0.8643 0.9826
Echinococcus multilocularis acetylcholinesterase 0.0137 0.8643 0.8643
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1047 0.1047
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Onchocerca volvulus 0.0086 0.4832 1
Onchocerca volvulus 0.0023 0.0122 0.0252
Brugia malayi hypothetical protein 0.0036 0.1047 0.1151
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0031 0.07 0.077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0086 0.4832 0.5312
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0031 0.07 0.0796
Brugia malayi nuclear receptor NHR-88 0.0031 0.07 0.077
Loa Loa (eye worm) hypothetical protein 0.0023 0.0122 0.0134
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 0.8643 0.9501
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.07 0.07
Brugia malayi Animal haem peroxidase family protein 0.0086 0.4832 0.5312
Brugia malayi Carboxylesterase family protein 0.0023 0.0122 0.0134
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Echinococcus multilocularis carboxylesterase 5A 0.0137 0.8643 0.8643
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Loa Loa (eye worm) animal heme peroxidase 0.0086 0.4832 0.5312
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0023 0.0122 0.0122
Schistosoma mansoni peroxidasin 0.0086 0.4832 0.4832
Schistosoma mansoni hypothetical protein 0.0124 0.7689 0.7689
Onchocerca volvulus 0.0086 0.4832 1
Schistosoma mansoni thyroid hormone receptor 0.0155 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0031 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0023 0.0122 0.0134
Loa Loa (eye worm) hypothetical protein 0.0031 0.07 0.077
Schistosoma mansoni lipoxygenase 0.0129 0.8024 0.8024
Loa Loa (eye worm) carboxylesterase 0.0023 0.0122 0.0134
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0031 0.07 0.077
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.1276 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0031 0.07 0.07
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0031 0.07 0.0796
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0129 0.8024 0.9122
Brugia malayi Steroid receptor seven-up type 2 0.0031 0.07 0.077
Brugia malayi hypothetical protein 0.0023 0.0122 0.0134
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0031 0.07 0.07
Echinococcus granulosus BC026374 protein S09 family 0.0023 0.0122 0.0139

Activities

Activity type Activity value Assay description Source Reference
Log k' (ADMET) = -0.1459 HPLC capacity factor (k') ChEMBL. 7990118
MIC (functional) = 0.12 ug ml-1 In vitro minimum inhibitory concentration for Morganella morganii ATCC 8019 ChEMBL. 7990118
MIC (functional) = 0.12 ug ml-1 In vitro minimum inhibitory concentration to inhibit Klebsiella pneumoniae ATCC 10031 ChEMBL. 7990118
MIC (functional) = 0.12 ug ml-1 In vitro minimum inhibitory concentration for Enterobacter cloacae ATCC 23355 ChEMBL. 7990118
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration for Bacillus subtilis ATCC 6633 ChEMBL. 7990118
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration for Escherichia coli ATCC 10799 ChEMBL. 7990118
MIC (functional) = 0.25 ug ml-1 In vitro minimum inhibitory concentration for Escherichia coli ATCC 10799 ChEMBL. 7990118
MIC (functional) = 1 ug ml-1 In vitro minimum inhibitory concentration for Bacillus cereus ATCC 11778 ChEMBL. 7990118
MIC (functional) = 1 ug ml-1 In vitro minimum inhibitory concentration for Staphylococcus aureus ATCC 25178 ChEMBL. 7990118
MIC (functional) = 1 ug ml-1 In vitro minimum inhibitory concentration for Staphylococcus epidermidis ATCC 155-1 ChEMBL. 7990118
MIC (functional) = 1 ug ml-1 In vitro minimum inhibitory concentration for Proteus vulgaris ATCC 8427 ChEMBL. 7990118
MIC (functional) = 2 ug ml-1 In vitro minimum inhibitory concentration for Streptococcus faecalis ATCC 10541 ChEMBL. 7990118
MIC (functional) = 2 ug ml-1 In vitro minimum inhibitory concentration for Pseudomonas aeruginosa ATCC 10145 ChEMBL. 7990118

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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