Detailed information for compound 511088

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.343 | Formula: C20H16FNO5
  • H donors: 2 H acceptors: 4 LogP: 3.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc2c1n(Cc1ccc(cc1)F)cc2C(=O)/C=C(/C(=O)O)\O
  • InChi: 1S/C20H16FNO5/c1-27-18-4-2-3-14-15(16(23)9-17(24)20(25)26)11-22(19(14)18)10-12-5-7-13(21)8-6-12/h2-9,11,24H,10H2,1H3,(H,25,26)/b17-9-
  • InChiKey: QCSKEBJTDSIOLJ-MFOYZWKCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Giardia lamblia DINP protein human, muc B family 0.0019 0.0089 0.5
Brugia malayi hypothetical protein 0.002 0.0104 0.0211
Echinococcus granulosus lamin b receptor 0.0092 0.1209 0.1177
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Echinococcus multilocularis serotonin transporter 0.0059 0.0703 0.0668
Loa Loa (eye worm) hypothetical protein 0.0049 0.0545 0.0805
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0089 0.0225
Echinococcus granulosus carboxylesterase 5A 0.0067 0.0833 0.0799
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0059 0.0703 0.0668
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0177 0.0446
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0104 0.0067
Leishmania major sterol C-24 reductase, putative 0.0048 0.0533 0.114
Schistosoma mansoni lipoxygenase 0.0118 0.161 0.1579
Schistosoma mansoni hypothetical protein 0.002 0.0104 0.0067
Echinococcus multilocularis microtubule associated protein 2 0.0667 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0733 0.0699
Echinococcus granulosus acetylcholinesterase 0.0067 0.0833 0.0799
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0137 0.1894 0.1864
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0137 0.1894 0.2943
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0089 0.0053
Loa Loa (eye worm) norepinephrine transporter 0.0059 0.0703 0.1055
Echinococcus multilocularis lamin b receptor 0.0092 0.1209 0.1177
Onchocerca volvulus 0.0059 0.0703 0.1546
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0137 0.1894 0.5839
Echinococcus granulosus acetylcholinesterase 0.0067 0.0833 0.0799
Brugia malayi Carboxylesterase family protein 0.0067 0.0833 0.2503
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0137 0.1894 0.1864
Loa Loa (eye worm) hypothetical protein 0.0059 0.0703 0.1055
Loa Loa (eye worm) hypothetical protein 0.0059 0.0703 0.1055
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0089 0.0053
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0733 0.0699
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0733 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0059 0.0703 0.5
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0273 0.3977 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0089 0.5
Echinococcus granulosus dna polymerase kappa 0.0019 0.0089 0.0053
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0137 0.1894 0.1864
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.0833 0.0799
Brugia malayi hypothetical protein 0.0025 0.0177 0.0442
Trypanosoma brucei RNA helicase, putative 0.0125 0.1714 0.4308
Trypanosoma brucei Emopamil binding protein, putative 0.0273 0.3977 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0089 0.0053
Echinococcus granulosus vesicular acetylcholine transporter 0.0223 0.3217 0.3192
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0137 0.1894 0.1864
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0177 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.0833 0.1261
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0545 0.1597
Loa Loa (eye worm) hypothetical protein 0.0033 0.0309 0.0432
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.161 0.1579
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0733 0.0699
Loa Loa (eye worm) carboxylesterase 0.0067 0.0833 0.1261
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0137 0.1894 0.1864
Leishmania major C-14 sterol reductase, putative 0.0092 0.1209 0.288
Brugia malayi Cytochrome P450 family protein 0.003 0.0257 0.0693
Loa Loa (eye worm) hypothetical protein 0.0428 0.6348 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0309 0.0858
Trypanosoma cruzi Emopamil binding protein, putative 0.0273 0.3977 1
Trypanosoma cruzi C-14 sterol reductase, putative 0.0092 0.1209 0.288
Loa Loa (eye worm) hypothetical protein 0.0067 0.0833 0.1261
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0733 0.0699
Loa Loa (eye worm) hypothetical protein 0.002 0.0104 0.0107
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0273 0.3977 1
Echinococcus multilocularis RUN 0.002 0.0104 0.0067
Echinococcus multilocularis dna polymerase eta 0.0019 0.0089 0.0053
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0089 0.0225
Schistosoma mansoni vesicular acetylcholine transporter 0.0223 0.3217 0.3192
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0733 1
Loa Loa (eye worm) hypothetical protein 0.0428 0.6348 1
Schistosoma mansoni microtubule-associated protein tau 0.0667 1 1
Leishmania major hypothetical protein, conserved 0.0273 0.3977 1
Echinococcus granulosus RUN 0.002 0.0104 0.0067
Onchocerca volvulus 0.0273 0.3977 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0177 1
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0257 0.0349
Loa Loa (eye worm) hypothetical protein 0.0048 0.0533 0.0786
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0733 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.161 0.1579
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0104 0.0067
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0177 0.0226
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0137 0.1894 0.1864
Leishmania major hypothetical protein, conserved 0.0025 0.0177 0.0226
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0223 0.3217 0.8038
Loa Loa (eye worm) solute carrier family 6 member 4 0.0059 0.0703 0.1055
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0733 0.1655
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0089 0.0053
Loa Loa (eye worm) hypothetical protein 0.0019 0.0089 0.0084
Loa Loa (eye worm) doublecortin family protein 0.002 0.0104 0.0107
Trypanosoma cruzi C-14 sterol reductase, putative 0.0092 0.1209 0.288
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0089 0.0225
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0104 0.0067
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0089 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0545 0.1597
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0137 0.1894 0.1864
Echinococcus multilocularis acetylcholinesterase 0.0067 0.0833 0.0799
Schistosoma mansoni hypothetical protein 0.0033 0.0309 0.0274
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0104 0.0067
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Schistosoma mansoni rab6-interacting 0.002 0.0104 0.0067
Trypanosoma cruzi Emopamil binding protein, putative 0.0273 0.3977 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Brugia malayi vesicular acetylcholine transporter unc-17 0.0223 0.3217 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0089 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.0833 0.0799
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0177 0.0226
Trypanosoma cruzi sterol C-24 reductase, putative 0.0048 0.0533 0.114
Schistosoma mansoni loxhd1 0.002 0.0104 0.0067
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0104 0.0067
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0089 0.0053
Trypanosoma cruzi sterol C-24 reductase, putative 0.0048 0.0533 0.114
Schistosoma mansoni Lamin B receptor (ERG24) 0.0092 0.1209 0.1177
Brugia malayi hypothetical protein 0.0016 0.0044 0.0023
Loa Loa (eye worm) hypothetical protein 0.0067 0.0833 0.1261
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0733 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0059 0.0703 0.2094
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0273 0.3977 1
Schistosoma mansoni polycystin 1-related 0.002 0.0104 0.0067
Loa Loa (eye worm) hypothetical protein 0.002 0.0104 0.0107
Echinococcus multilocularis vesicular acetylcholine transporter 0.0223 0.3217 0.3192
Echinococcus granulosus dna polymerase eta 0.0019 0.0089 0.0053
Echinococcus multilocularis acetylcholinesterase 0.0067 0.0833 0.0799
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0089 0.0225
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0177 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0545 0.0805
Brugia malayi hypothetical protein 0.002 0.0104 0.0211
Schistosoma mansoni lipoxygenase 0.0083 0.1066 0.1033
Schistosoma mansoni sodium/chloride dependent transporter 0.0059 0.0703 0.0668
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0089 0.0166
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0089 0.0225
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0089 0.0084
Echinococcus granulosus serotonin transporter 0.0059 0.0703 0.0668
Brugia malayi Doublecortin family protein 0.002 0.0104 0.0211
Trypanosoma brucei unspecified product 0.0019 0.0089 0.0225
Loa Loa (eye worm) hypothetical protein 0.0059 0.0703 0.1055
Loa Loa (eye worm) hypothetical protein 0.0025 0.0177 0.0223
Trypanosoma brucei C-14 sterol reductase, putative 0.0092 0.1209 0.304
Schistosoma mansoni DNA polymerase eta 0.0019 0.0089 0.0053
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0223 0.3217 0.504
Brugia malayi Carboxylesterase family protein 0.0067 0.0833 0.2503
Schistosoma mansoni rab6-interacting 0.002 0.0104 0.0067
Schistosoma mansoni hypothetical protein 0.0125 0.1714 0.1683
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0104 0.0067
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0089 0.0166
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0733 1
Loa Loa (eye worm) serotonin transporter b 0.0059 0.0703 0.1055

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 82.9 uM Cytotoxicity against human MT4 cells ChEMBL. 18417342
CC50 (ADMET) = 82.9 uM Cytotoxicity against human MT4 cells ChEMBL. 18417342
CC50 (ADMET) = 82.9 uM Cytotoxicity against human MT4 cells by MTT assay ChEMBL. 18541726
EC50 (functional) = 7.04 uM Antiviral activity against HIV1 3B assessed as inhibition of viral-induced cytopathic effect in human MT4 cells ChEMBL. 18417342
IC50 (binding) = 0.19 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 18417342
IC50 (binding) = 0.19 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 18417342
IC50 (binding) = 0.19 uM Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity ChEMBL. 18541726
IC50 (binding) = 0.27 uM Inhibition of HIV1 integrase ChEMBL. 18417342
IC50 (binding) = 0.27 uM Inhibition of HIV1 integrase ChEMBL. 18417342
IC50 (binding) = 0.27 uM Inhibition of Human immunodeficiency virus 1 integrase ChEMBL. 18541726
Ratio CC50/EC50 (functional) = 12 Selectivity index, ratio of CC50 for human MT4 cells to EC50 for HIV1 3B ChEMBL. 18417342

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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