Detailed information for compound 223776

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.341 | Formula: C18H18F4N2O3
  • H donors: 1 H acceptors: 3 LogP: 4.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCC(CC1)C(F)(F)F)c(c2)F
  • InChi: 1S/C18H18F4N2O3/c1-2-23-9-12(17(26)27)16(25)11-7-13(19)15(8-14(11)23)24-5-3-10(4-6-24)18(20,21)22/h7-10H,2-6H2,1H3,(H,26,27)
  • InChiKey: WZQUIAIZKYIUBU-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
Brugia malayi Matrixin family protein 0.0035 0.0553 0.1487
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0107 0.2707 0.1951
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0068 0.1546 0.1005
Schistosoma mansoni sodium-bile acid cotransporter related 0.0019 0.006 0.034
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0026 0.0281 0.0446
Schistosoma mansoni 3-dehydroquinate synthase 0.0068 0.1546 0.8778
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.007 0.1585 0.5084
Schistosoma mansoni hypothetical protein 0.005 0.0992 0.5633
Mycobacterium tuberculosis Probable adenylosuccinate synthetase PurA (imp--aspartate ligase) (ADSS) (ampsase) 0.0046 0.0872 0.043
Echinococcus granulosus sodium bile acid cotransporter 0.0046 0.0874 0.1782
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0152 0.4051 0.5488
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0076 0.1761 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0043 0.0782 0.0288
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0052 0.1043 0.0283
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0055 0.1159 0.0593
Loa Loa (eye worm) hypothetical protein 0.0046 0.0874 0.2501
Loa Loa (eye worm) matrixin family protein 0.0125 0.3248 1
Echinococcus granulosus geminin 0.0053 0.1096 0.228
Echinococcus granulosus sodium bile acid cotransporter 0.0046 0.0874 0.1782
Leishmania major squalene synthase, putative 0.0224 0.6181 1
Trypanosoma brucei squalene synthase, putative 0.0224 0.6181 1
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0247 0.6888 0.6689
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0029 0.0369 0.0645
Brugia malayi Matrixin family protein 0.0035 0.0553 0.1487
Trypanosoma brucei polo-like protein kinase 0.0026 0.0281 0.0335
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0052 0.1043 0.0703
Brugia malayi Matrixin family protein 0.0035 0.0553 0.1487
Echinococcus multilocularis geminin 0.0053 0.1096 0.228
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0176 0.4748 0.4413
Brugia malayi metabotropic GABA-B receptor subtype 2 0.007 0.1599 0.4788
Echinococcus multilocularis sodium bile acid cotransporter 0.0046 0.0874 0.1782
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0055 0.1159 0.0887
Trypanosoma brucei adenylosuccinate synthetase, putative 0.0046 0.0872 0.1302
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0168 0.4526 1
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0247 0.6888 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0055 0.1159 0.0409
Onchocerca volvulus Matrilysin homolog 0.0118 0.3038 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0168 0.4528 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0078 0.1831 0.5915
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.004 0.0712 0.0177
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0048 0.0942 0.0173
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0068 0.1546 0.0828
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0068 0.1546 0.1502
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0048 0.0942 0.0541
Schistosoma mansoni lipoxygenase 0.002 0.0109 0.062
Trypanosoma cruzi adenylosuccinate synthetase, putative 0.0046 0.0872 0.1001
Trypanosoma cruzi adenylosuccinate synthetase, putative 0.0046 0.0872 0.1001
Brugia malayi Sodium Bile acid symporter family protein 0.0046 0.0874 0.2501
Loa Loa (eye worm) matrixin family protein 0.0078 0.1831 0.5523
Schistosoma mansoni peroxidasin 0.0019 0.0083 0.047
Echinococcus granulosus Squalene phytoene synthase 0.007 0.1585 0.3382
Brugia malayi Matrixin family protein 0.0035 0.0553 0.1487
Loa Loa (eye worm) adss-prov protein 0.0046 0.0872 0.2492
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0055 0.1159 0.0887
Mycobacterium ulcerans hydrolase 0.0043 0.0782 0.0193
Onchocerca volvulus Serine\/threonine kinase homolog 0.0026 0.0281 0.067
Schistosoma mansoni peroxidasin 0.0019 0.0083 0.047
Schistosoma mansoni lipoxygenase 0.0029 0.0369 0.2098
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0176 0.4748 0.4303
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0107 0.2707 0.3627
Chlamydia trachomatis transglycolase/transpeptidase 0.0107 0.2697 0.3596
Brugia malayi adss-prov protein 0.0046 0.0872 0.2492
Leishmania major hypothetical protein, conserved 0.007 0.1585 0.2211
Echinococcus multilocularis adenylosuccinate synthetase 0.0046 0.0872 0.1775
Trichomonas vaginalis conserved hypothetical protein 0.0352 1 1
Onchocerca volvulus 0.005 0.0992 0.3076
Onchocerca volvulus Matrilysin homolog 0.0035 0.0553 0.1592
Treponema pallidum penicillin-binding protein (pbp-3) 0.0186 0.5064 0.4553
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0352 1 1
Trypanosoma cruzi squalene synthase, putative 0.0224 0.6181 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0043 0.0782 0.2209
Brugia malayi Matrixin family protein 0.0125 0.3248 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.0087 0.2091 0.1272
Loa Loa (eye worm) hypothetical protein 0.0043 0.0782 0.2209
Brugia malayi sulfakinin receptor protein 0.0041 0.074 0.2076
Brugia malayi Hemopexin family protein 0.005 0.0992 0.2872
Loa Loa (eye worm) matrix metalloproteinase 0.0035 0.0553 0.1487
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0055 0.1159 0.0409
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0168 0.4528 1
Onchocerca volvulus 0.0035 0.0553 0.1592
Mycobacterium leprae Probable adenylosuccinate synthase PurA (IMP--aspartate ligase) (AdSS) (AMPSase) 0.0046 0.0872 0.0097
Leishmania major adenylosuccinate synthetase, putative 0.0046 0.0872 0.1001
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.007 0.1585 0.1566
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0247 0.6888 0.6624
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0168 0.4528 0.4178
Mycobacterium ulcerans adenylosuccinate synthetase 0.0046 0.0872 0.0288
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0107 0.2707 0.2241
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0048 0.0942 0.0362
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0026 0.0281 0.0446
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0068 0.1546 0.1502
Brugia malayi hypothetical protein 0.0041 0.074 0.2076
Schistosoma mansoni hypothetical protein 0.0019 0.0077 0.0435
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0168 0.4528 0.396
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0055 0.1159 0.0593
Schistosoma mansoni sodium-bile acid cotransporter related 0.0046 0.0874 0.4966
Schistosoma mansoni adenylosuccinate synthetase 0.0046 0.0872 0.495
Chlamydia trachomatis transglycolase/transpeptidase 0.0087 0.2091 0.1703
Echinococcus multilocularis sodium bile acid cotransporter 0.0046 0.0874 0.1782
Echinococcus granulosus adenylosuccinate synthetase 0.0046 0.0872 0.1775
Mycobacterium ulcerans phytoene synthase, CrtB 0.007 0.1585 0.1047
Schistosoma mansoni sodium-bile acid cotransporter 0.0027 0.0319 0.1811
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0176 0.4748 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0168 0.4528 0.4063
Schistosoma mansoni hypothetical protein 0.007 0.1585 0.9004
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0168 0.4528 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0026 0.0281 0.5
Onchocerca volvulus 0.0046 0.0874 0.2678
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0138 0.363 0.3222
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0107 0.2707 0.5021
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0026 0.0281 0.0626
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0168 0.4528 0.931
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0029 0.0369 0.0645
Brugia malayi serine/threonine-protein kinase plk-2 0.0026 0.0281 0.0626
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0072 0.1652 0.4957
Loa Loa (eye worm) hypothetical protein 0.0035 0.0553 0.1487
Onchocerca volvulus Adenylosuccinate synthetase homolog 0.0046 0.0872 0.2668
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0087 0.2091 0.3336
Loa Loa (eye worm) hypothetical protein 0.0035 0.0553 0.1487
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0168 0.4526 1
Trypanosoma cruzi phytoene synthase, putative 0.007 0.1585 0.2211
Echinococcus multilocularis sodium bile acid cotransporter 0.0046 0.0874 0.1782
Echinococcus granulosus sodium bile acid cotransporter 0.0046 0.0874 0.1782
Trypanosoma cruzi squalene synthase, putative 0.0224 0.6181 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0176 0.4748 1
Giardia lamblia Kinase, PLK 0.0026 0.0281 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.074 0.2076
Loa Loa (eye worm) hypothetical protein 0.0076 0.1761 0.5301
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0281 0.1596
Schistosoma mansoni hypothetical protein 0.0053 0.1096 0.6225
Loa Loa (eye worm) hypothetical protein 0.007 0.1585 0.4747
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0168 0.4528 0.943
Schistosoma mansoni hypothetical protein 0.0053 0.1096 0.6225
Treponema pallidum penicillin-binding protein (pbp-2) 0.0352 1 1
Echinococcus multilocularis Squalene phytoene synthase 0.007 0.1585 0.3382

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.1 ug ml-1 Antibacterial activity of the compound against Staphylococcus aureus (H228) ChEMBL. 3005575
MIC (functional) = 0.1 ug ml-1 Antibacterial activity of the compound against Staphylococcus aureus (H228) ChEMBL. 3005575
MIC (functional) = 5 ug ml-1 MIC of the compound at which cleaved DNA (linear) is observed at an intensity relative to oxolinic acid at 10 microg/mL by using Gyrase Induced DNA-Cleavage assay ChEMBL. 3005575
MIC (functional) = 5 ug ml-1 MIC of the compound at which cleaved DNA (linear) is observed at an intensity relative to oxolinic acid at 10 microg/mL by using Gyrase Induced DNA-Cleavage assay ChEMBL. 3005575
MIC (functional) = 6.3 ug ml-1 Antibacterial activity of the compound against Escherichia coli (H560) ChEMBL. 3005575
MIC (functional) = 6.3 ug ml-1 Antibacterial activity of the compound against Escherichia coli (vogel) ChEMBL. 3005575
MIC (functional) = 6.3 ug ml-1 Antibacterial activity of the compound against Streptococcus pneumoniae (SV-1) ChEMBL. 3005575
MIC (functional) = 6.3 ug ml-1 Antibacterial activity of the compound against Escherichia coli (H560) ChEMBL. 3005575
MIC (functional) = 6.3 ug ml-1 Antibacterial activity of the compound against Escherichia coli (vogel) ChEMBL. 3005575
MIC (functional) = 6.3 ug ml-1 Antibacterial activity of the compound against Streptococcus pneumoniae (SV-1) ChEMBL. 3005575
MIC (functional) > 100 ug ml-1 Antibacterial activity against Klebsiella pneumonia (MGH-2) ChEMBL. 3005575
MIC (functional) > 100 ug ml-1 Antibacterial activity of the compound against Pseudomonas aeruginosa (UI-18) ChEMBL. 3005575
MIC (functional) > 100 ug ml-1 Antibacterial activity against Klebsiella pneumonia (MGH-2) ChEMBL. 3005575
MIC (functional) > 100 ug ml-1 Antibacterial activity of the compound against Pseudomonas aeruginosa (UI-18) ChEMBL. 3005575

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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