Detailed information for compound 1961849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.529 | Formula: C27H28F4N4O4
  • H donors: 1 H acceptors: 4 LogP: 5.57 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(=O)O)(Cc1nc2c(n1Cc1ccc(c(c1)F)OC(F)(F)F)cc(cc2)OCc1ccn(n1)C)CC
  • InChi: 1S/C27H28F4N4O4/c1-4-26(5-2,25(36)37)14-24-32-21-8-7-19(38-16-18-10-11-34(3)33-18)13-22(21)35(24)15-17-6-9-23(20(28)12-17)39-27(29,30)31/h6-13H,4-5,14-16H2,1-3H3,(H,36,37)
  • InChiKey: IOLFJGHAQFLCOU-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL No references

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 hypothetical protein 0.008 0.2289 0.2214
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0094 0.2843 0.6943
Toxoplasma gondii MAPEG family protein 0.0135 0.4538 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.054 0.112
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.2289 0.1699
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 0.4538 0.4485
Schistosoma mansoni tar DNA-binding protein 0.0094 0.2843 0.2773
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.4538 0.4121
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0269 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0123 0.4052 0.3994
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0041 0.071 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0039 0.0596 0.1472
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0041 0.071 0.0426
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0123 0.4052 0.3597
Brugia malayi latrophilin 2 splice variant baaae 0.0026 0.0097 0.0239
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0041 0.071 1
Schistosoma mansoni tar DNA-binding protein 0.0094 0.2843 0.2773
Schistosoma mansoni tar DNA-binding protein 0.0094 0.2843 0.2773
Brugia malayi hypothetical protein 0.008 0.2289 0.5649
Schistosoma mansoni transcription factor LCR-F1 0.008 0.2289 0.2214
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0123 0.4052 0.3597
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0041 0.071 0.0619
Schistosoma mansoni tar DNA-binding protein 0.0094 0.2843 0.2773
Entamoeba histolytica hypothetical protein 0.008 0.2289 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0123 0.4052 1
Brugia malayi hypothetical protein 0.0032 0.0311 0.0767
Loa Loa (eye worm) hypothetical protein 0.0039 0.0596 0.1263
Brugia malayi prolyl oligopeptidase family protein 0.0041 0.071 0.1752
Loa Loa (eye worm) prolyl oligopeptidase 0.0123 0.4052 1
Brugia malayi TAR-binding protein 0.0094 0.2843 0.7016
Plasmodium falciparum ataxin-2 like protein, putative 0.0037 0.054 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0123 0.4052 0.5
Entamoeba histolytica hypothetical protein 0.008 0.2289 0.5
Brugia malayi RNA binding protein 0.0094 0.2843 0.7016
Brugia malayi MH2 domain containing protein 0.0093 0.2799 0.6907
Plasmodium vivax ataxin-2 like protein, putative 0.0037 0.054 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0041 0.071 1
Loa Loa (eye worm) TAR-binding protein 0.0094 0.2843 0.6943
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.4538 0.4121
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0039 0.0596 0.1263
Echinococcus multilocularis tar DNA binding protein 0.0094 0.2843 0.2296
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0041 0.071 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0311 0.0542
Loa Loa (eye worm) MH2 domain-containing protein 0.0093 0.2799 0.6832
Plasmodium falciparum ataxin-2 like protein, putative 0.0037 0.054 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0094 0.2843 0.7016
Entamoeba histolytica hypothetical protein 0.008 0.2289 0.5
Loa Loa (eye worm) RNA binding protein 0.0094 0.2843 0.6943
Echinococcus granulosus tar DNA binding protein 0.0094 0.2843 0.2296
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0269 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0093 0.2799 0.6832
Entamoeba histolytica hypothetical protein 0.008 0.2289 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0039 0.0596 0.1472
Brugia malayi hypothetical protein 0.0037 0.054 0.1332
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.2289 0.1699
Schistosoma mansoni tar DNA-binding protein 0.0094 0.2843 0.2773
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0041 0.071 1
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.4538 0.4485

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 45 nM BindingDB_Patents: Homogeneous Time Resolved Fluorescence Assay. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 µg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. ChEMBL. No reference
Ki (binding) = 45 nM BindingDB_Patents: Binding Assay. The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 µg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. ChEMBL. No reference
Ki (binding) = 45 nM BindingDB_Patents: Binding Assay. The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 µg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. ChEMBL. No reference
Ki (binding) = 45 nM BindingDB_Patents: Homogeneous Time Resolved Fluorescence Assay. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 µg/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds. The reaction is allowed to proceed for two hours after which the plate is read on an Envision plate reader in HTRF mode. ChEMBL. No reference

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

No literature references available for this target.

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